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 1bkj_1_A DATA FIRST_RESID 2 DATA SEQUENCE NNTIETILAH RSIRKFTAVP ITDEQRQTII QAGLAASSSS MLQVVSIVRV DATA SEQUENCE TDSEKRNELA QFAGNQAYVE SAAEFLVFCI DYQRHATINP DVQADFTELT DATA SEQUENCE LIGAVDSGIM AQNCLLAAES MGLGGVYIGG LRNSAAQVDE LLGLPENSAV DATA SEQUENCE LFGMCLGHPD QNPEVKPRLP AHVVVHENQY QELNLDDIQS YDQTMQAYYX DATA SEQUENCE XXXXXXXXST WSQEVTGKLA GESRPHILPY LNSKGLAKR 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.515 175.510 0.008 0.000 1.280 2 N CA 0.000 53.053 53.050 0.006 0.000 0.885 2 N CB 0.000 38.490 38.487 0.005 0.000 1.341 3 N N -0.838 117.868 118.700 0.009 0.000 2.309 3 N HA -0.107 4.699 4.740 0.111 0.000 0.182 3 N C 1.287 176.805 175.510 0.013 0.000 1.018 3 N CA 2.145 55.202 53.050 0.012 0.000 0.876 3 N CB -1.018 37.477 38.487 0.013 0.000 0.972 3 N HN 0.646 nan 8.380 nan 0.000 0.434 4 T N 0.286 114.846 114.554 0.011 0.000 2.737 4 T HA 0.064 4.480 4.350 0.111 0.000 0.265 4 T C 1.985 176.692 174.700 0.011 0.000 1.038 4 T CA 1.099 63.205 62.100 0.011 0.000 1.144 4 T CB -0.194 68.679 68.868 0.008 0.000 0.866 4 T HN 0.531 nan 8.240 nan 0.000 0.434 5 I N 1.484 122.059 120.570 0.008 0.000 2.353 5 I HA -0.078 4.159 4.170 0.111 0.000 0.248 5 I C 3.222 179.345 176.117 0.010 0.000 1.119 5 I CA 1.461 62.765 61.300 0.007 0.000 1.417 5 I CB -0.604 37.398 38.000 0.002 0.000 1.078 5 I HN 0.335 nan 8.210 nan 0.000 0.421 6 E N 0.660 120.868 120.200 0.012 0.000 2.110 6 E HA -0.205 4.212 4.350 0.111 0.000 0.193 6 E C 2.152 178.766 176.600 0.023 0.000 0.988 6 E CA 2.002 58.411 56.400 0.015 0.000 0.804 6 E CB -1.281 28.427 29.700 0.013 0.000 0.745 6 E HN 0.486 nan 8.360 nan 0.000 0.458 7 T N 0.348 114.918 114.554 0.026 0.000 2.737 7 T HA 0.013 4.430 4.350 0.111 0.000 0.265 7 T C 2.126 176.856 174.700 0.049 0.000 1.038 7 T CA 1.154 63.276 62.100 0.037 0.000 1.144 7 T CB -0.282 68.606 68.868 0.032 0.000 0.866 7 T HN 0.429 nan 8.240 nan 0.000 0.434 8 I N 0.879 121.470 120.570 0.034 0.000 2.163 8 I HA -0.143 4.094 4.170 0.111 0.000 0.243 8 I C 2.079 178.226 176.117 0.051 0.000 1.085 8 I CA 1.353 62.672 61.300 0.032 0.000 1.347 8 I CB -0.333 37.672 38.000 0.008 0.000 1.044 8 I HN 0.199 nan 8.210 nan 0.000 0.408 9 L N 0.202 121.447 121.223 0.036 0.000 2.478 9 L HA -0.016 4.391 4.340 0.111 0.000 0.223 9 L C 2.284 179.178 176.870 0.041 0.000 1.140 9 L CA 0.435 55.294 54.840 0.032 0.000 0.842 9 L CB -0.415 41.652 42.059 0.012 0.000 0.953 9 L HN 0.196 nan 8.230 nan 0.000 0.452 10 A N -1.620 121.230 122.820 0.051 0.000 2.275 10 A HA -0.035 4.351 4.320 0.111 0.000 0.212 10 A C 0.656 178.266 177.584 0.044 0.000 1.201 10 A CA -0.202 51.858 52.037 0.037 0.000 0.843 10 A CB -0.712 18.306 19.000 0.030 0.000 0.873 10 A HN 0.418 nan 8.150 nan 0.000 0.492 11 H N 2.274 121.348 119.070 0.005 0.000 2.928 11 H HA 0.383 5.004 4.556 0.108 0.000 0.338 11 H C 0.341 175.674 175.328 0.009 0.000 1.047 11 H CA 0.616 56.672 56.048 0.012 0.000 1.435 11 H CB 0.365 30.137 29.762 0.017 0.000 1.428 11 H HN 0.445 nan 8.280 nan 0.000 0.590 12 R N 2.748 122.725 120.500 -0.871 0.000 2.594 12 R HA 0.300 4.706 4.340 0.111 0.000 0.265 12 R C -1.426 174.500 176.300 -0.623 0.000 1.070 12 R CA -0.829 54.852 56.100 -0.698 0.000 0.909 12 R CB 0.566 30.715 30.300 -0.253 0.000 1.243 12 R HN 0.554 nan 8.270 nan 0.000 0.455 13 S N 2.871 118.356 115.700 -0.358 0.000 2.531 13 S HA 0.291 4.828 4.470 0.111 0.000 0.279 13 S C 0.395 174.924 174.600 -0.119 0.000 1.305 13 S CA -0.373 57.780 58.200 -0.078 0.000 1.058 13 S CB 0.196 63.426 63.200 0.051 0.000 0.899 13 S HN 0.335 nan 8.310 nan 0.000 0.493 14 I N 3.763 124.269 120.570 -0.106 0.000 2.354 14 I HA 0.359 4.595 4.170 0.111 0.000 0.292 14 I C 0.943 176.783 176.117 -0.462 0.000 0.989 14 I CA -0.139 61.001 61.300 -0.267 0.000 1.188 14 I CB 1.336 39.193 38.000 -0.238 0.000 1.342 14 I HN 0.696 nan 8.210 nan 0.000 0.457 15 R N 3.820 123.951 120.500 -0.615 0.000 2.596 15 R HA 0.276 4.683 4.340 0.111 0.000 0.369 15 R C 0.047 175.964 176.300 -0.638 0.000 1.042 15 R CA -0.182 55.406 56.100 -0.854 0.000 1.120 15 R CB 0.945 30.656 30.300 -0.981 0.000 1.353 15 R HN 0.422 nan 8.270 nan 0.000 0.564 16 K N 0.896 120.841 120.400 -0.758 0.000 2.535 16 K HA 0.370 4.756 4.320 0.111 0.000 0.250 16 K C -1.636 174.580 176.600 -0.640 0.000 0.948 16 K CA -0.438 55.582 56.287 -0.445 0.000 0.796 16 K CB 1.168 33.541 32.500 -0.211 0.000 1.216 16 K HN -0.196 nan 8.250 nan 0.000 0.432 17 F N 0.589 120.579 119.950 0.067 0.000 2.593 17 F HA 0.373 4.964 4.527 0.105 0.000 0.320 17 F C 0.940 176.786 175.800 0.077 0.000 1.060 17 F CA -0.686 57.361 58.000 0.078 0.000 0.940 17 F CB 1.941 40.996 39.000 0.093 0.000 1.268 17 F HN 0.461 nan 8.300 nan 0.000 0.475 18 T N -1.581 113.150 114.554 0.295 0.000 2.824 18 T HA 0.566 4.982 4.350 0.111 0.000 0.277 18 T C 0.813 175.622 174.700 0.183 0.000 0.975 18 T CA -0.186 62.024 62.100 0.183 0.000 0.966 18 T CB 1.371 70.317 68.868 0.131 0.000 1.054 18 T HN 0.718 nan 8.240 nan 0.000 0.533 19 A N 0.234 123.123 122.820 0.116 0.000 2.251 19 A HA 0.434 4.820 4.320 0.111 0.000 0.209 19 A C 0.862 178.495 177.584 0.083 0.000 1.187 19 A CA -0.355 51.737 52.037 0.091 0.000 0.823 19 A CB -0.612 18.425 19.000 0.061 0.000 0.846 19 A HN 0.687 nan 8.150 nan 0.000 0.486 20 V N 3.414 123.383 119.914 0.093 0.000 2.485 20 V HA 0.130 4.316 4.120 0.111 0.000 0.287 20 V C -1.681 174.512 176.094 0.165 0.000 1.022 20 V CA -1.185 61.156 62.300 0.067 0.000 1.067 20 V CB 0.275 32.051 31.823 -0.079 0.000 0.967 20 V HN 0.404 nan 8.190 nan 0.000 0.479 21 P HA 0.340 nan 4.420 nan 0.000 0.274 21 P C -0.440 176.954 177.300 0.157 0.000 1.246 21 P CA -0.453 62.712 63.100 0.108 0.000 0.795 21 P CB 1.217 32.952 31.700 0.058 0.000 1.006 22 I N 0.813 121.437 120.570 0.089 0.000 2.396 22 I HA 0.129 4.366 4.170 0.111 0.000 0.292 22 I C 1.478 177.627 176.117 0.054 0.000 0.999 22 I CA -0.331 61.008 61.300 0.066 0.000 1.310 22 I CB 1.229 39.218 38.000 -0.019 0.000 1.404 22 I HN 0.406 nan 8.210 nan 0.000 0.496 23 T N 0.618 115.209 114.554 0.062 0.000 2.813 23 T HA 0.065 4.482 4.350 0.111 0.000 0.297 23 T C 0.795 175.508 174.700 0.022 0.000 1.036 23 T CA -0.621 61.503 62.100 0.041 0.000 1.044 23 T CB 0.961 69.854 68.868 0.043 0.000 0.993 23 T HN 0.484 nan 8.240 nan 0.000 0.535 24 D N 1.240 121.649 120.400 0.016 0.000 2.144 24 D HA -0.023 4.683 4.640 0.111 0.000 0.199 24 D C 2.530 178.834 176.300 0.007 0.000 0.984 24 D CA 1.830 55.835 54.000 0.008 0.000 0.834 24 D CB -0.646 40.157 40.800 0.005 0.000 0.955 24 D HN 0.924 nan 8.370 nan 0.000 0.465 25 E N 1.000 121.207 120.200 0.011 0.000 2.072 25 E HA -0.201 4.216 4.350 0.111 0.000 0.191 25 E C 1.965 178.572 176.600 0.011 0.000 0.985 25 E CA 1.215 57.621 56.400 0.011 0.000 0.801 25 E CB -0.872 28.836 29.700 0.014 0.000 0.750 25 E HN 0.422 nan 8.360 nan 0.000 0.452 26 Q N -1.032 118.777 119.800 0.015 0.000 2.119 26 Q HA -0.059 4.348 4.340 0.111 0.000 0.201 26 Q C 2.514 178.515 176.000 0.002 0.000 0.972 26 Q CA 1.311 57.122 55.803 0.012 0.000 0.847 26 Q CB -0.036 28.712 28.738 0.017 0.000 0.903 26 Q HN 0.480 nan 8.270 nan 0.000 0.433 27 R N 0.493 120.992 120.500 -0.002 0.000 2.075 27 R HA -0.188 4.219 4.340 0.111 0.000 0.232 27 R C 2.498 178.792 176.300 -0.009 0.000 1.126 27 R CA 1.706 57.800 56.100 -0.010 0.000 0.963 27 R CB -0.167 30.125 30.300 -0.014 0.000 0.858 27 R HN 0.280 nan 8.270 nan 0.000 0.435 28 Q N -0.312 119.485 119.800 -0.006 0.000 2.167 28 Q HA -0.098 4.309 4.340 0.111 0.000 0.202 28 Q C 1.967 177.967 176.000 -0.001 0.000 0.970 28 Q CA 1.954 57.754 55.803 -0.006 0.000 0.855 28 Q CB -1.056 27.680 28.738 -0.004 0.000 0.911 28 Q HN 0.493 nan 8.270 nan 0.000 0.438 29 T N 0.549 115.104 114.554 0.003 0.000 2.857 29 T HA 0.040 4.456 4.350 0.111 0.000 0.266 29 T C 1.979 176.685 174.700 0.010 0.000 1.048 29 T CA 1.076 63.180 62.100 0.007 0.000 1.139 29 T CB -0.218 68.655 68.868 0.009 0.000 0.874 29 T HN 0.545 nan 8.240 nan 0.000 0.455 30 I N 0.857 121.432 120.570 0.008 0.000 2.226 30 I HA -0.138 4.099 4.170 0.111 0.000 0.245 30 I C 2.097 178.229 176.117 0.024 0.000 1.100 30 I CA 0.898 62.206 61.300 0.014 0.000 1.374 30 I CB -0.259 37.745 38.000 0.007 0.000 1.057 30 I HN 0.187 nan 8.210 nan 0.000 0.413 31 I N 0.168 120.745 120.570 0.011 0.000 2.252 31 I HA -0.224 4.012 4.170 0.111 0.000 0.245 31 I C 2.561 178.687 176.117 0.015 0.000 1.102 31 I CA 1.404 62.708 61.300 0.007 0.000 1.385 31 I CB -1.314 36.674 38.000 -0.020 0.000 1.064 31 I HN 0.321 nan 8.210 nan 0.000 0.414 32 Q N 0.665 120.471 119.800 0.010 0.000 2.124 32 Q HA -0.080 4.326 4.340 0.111 0.000 0.202 32 Q C 2.407 178.419 176.000 0.020 0.000 0.977 32 Q CA 1.733 57.543 55.803 0.012 0.000 0.850 32 Q CB -0.521 28.222 28.738 0.008 0.000 0.901 32 Q HN 0.528 nan 8.270 nan 0.000 0.429 33 A N 0.484 123.319 122.820 0.024 0.000 1.933 33 A HA -0.065 4.322 4.320 0.111 0.000 0.218 33 A C 2.332 179.940 177.584 0.041 0.000 1.175 33 A CA 1.745 53.798 52.037 0.028 0.000 0.628 33 A CB -0.974 18.042 19.000 0.027 0.000 0.814 33 A HN 0.442 nan 8.150 nan 0.000 0.444 34 G N -0.227 108.608 108.800 0.058 0.000 2.402 34 G HA2 -0.131 3.896 3.960 0.111 0.000 0.216 34 G HA3 -0.131 3.896 3.960 0.111 0.000 0.216 34 G C 1.513 176.456 174.900 0.072 0.000 1.162 34 G CA 0.943 46.096 45.100 0.089 0.000 0.777 34 G HN 0.427 nan 8.290 nan 0.000 0.539 35 L N 0.740 121.992 121.223 0.047 0.000 2.191 35 L HA -0.011 4.395 4.340 0.111 0.000 0.212 35 L C 3.152 180.040 176.870 0.029 0.000 1.103 35 L CA 0.739 55.598 54.840 0.033 0.000 0.769 35 L CB -0.231 41.837 42.059 0.016 0.000 0.908 35 L HN 0.307 nan 8.230 nan 0.000 0.438 36 A N 0.101 122.938 122.820 0.028 0.000 2.239 36 A HA 0.255 4.642 4.320 0.111 0.000 0.209 36 A C 1.323 178.923 177.584 0.027 0.000 1.171 36 A CA 0.570 52.621 52.037 0.024 0.000 0.768 36 A CB -0.512 18.500 19.000 0.020 0.000 0.790 36 A HN 0.296 nan 8.150 nan 0.000 0.478 37 A N 0.005 122.846 122.820 0.035 0.000 2.425 37 A HA 0.495 4.882 4.320 0.111 0.000 0.242 37 A C 0.788 178.392 177.584 0.032 0.000 1.077 37 A CA -0.111 51.947 52.037 0.036 0.000 0.781 37 A CB -0.008 19.021 19.000 0.049 0.000 1.020 37 A HN 0.341 nan 8.150 nan 0.000 0.494 38 S N 0.205 115.922 115.700 0.028 0.000 2.573 38 S HA 0.359 4.896 4.470 0.111 0.000 0.277 38 S C 0.427 175.046 174.600 0.032 0.000 1.346 38 S CA 0.215 58.430 58.200 0.026 0.000 1.034 38 S CB 0.613 63.826 63.200 0.022 0.000 0.879 38 S HN 0.948 nan 8.310 nan 0.000 0.528 39 S N 1.466 117.184 115.700 0.030 0.000 2.614 39 S HA 0.397 4.933 4.470 0.111 0.000 0.288 39 S C -0.583 174.036 174.600 0.033 0.000 1.137 39 S CA -0.791 57.430 58.200 0.034 0.000 0.992 39 S CB 0.909 64.129 63.200 0.034 0.000 1.026 39 S HN 0.574 nan 8.310 nan 0.000 0.486 40 S N 3.570 119.291 115.700 0.036 0.000 2.509 40 S HA 0.148 4.685 4.470 0.111 0.000 0.287 40 S C 0.857 175.479 174.600 0.037 0.000 1.248 40 S CA 0.201 58.423 58.200 0.036 0.000 1.089 40 S CB 0.261 63.486 63.200 0.043 0.000 0.900 40 S HN 1.104 nan 8.310 nan 0.000 0.496 41 S N 2.362 118.080 115.700 0.030 0.000 3.445 41 S HA -0.249 4.288 4.470 0.111 0.000 0.319 41 S C 0.769 175.391 174.600 0.037 0.000 1.209 41 S CA 0.892 59.109 58.200 0.029 0.000 0.934 41 S CB -1.479 61.738 63.200 0.027 0.000 0.999 41 S HN 1.040 nan 8.310 nan 0.000 0.582 42 M N -1.787 117.835 119.600 0.037 0.000 2.682 42 M HA -0.215 4.331 4.480 0.111 0.000 0.196 42 M C 0.514 176.851 176.300 0.062 0.000 0.542 42 M CA 0.961 56.285 55.300 0.041 0.000 0.593 42 M CB -1.741 30.878 32.600 0.033 0.000 2.183 42 M HN 0.536 nan 8.290 nan 0.000 0.663 43 L N -0.370 120.897 121.223 0.073 0.000 2.201 43 L HA -0.083 4.323 4.340 0.111 0.000 0.212 43 L C 1.157 178.133 176.870 0.177 0.000 1.105 43 L CA 0.963 55.877 54.840 0.123 0.000 0.775 43 L CB -0.318 41.779 42.059 0.063 0.000 0.913 43 L HN 0.595 nan 8.230 nan 0.000 0.440 44 Q N -0.296 119.551 119.800 0.078 0.000 2.448 44 Q HA -0.161 4.246 4.340 0.111 0.000 0.356 44 Q C 0.611 176.629 176.000 0.030 0.000 1.430 44 Q CA 0.421 56.249 55.803 0.042 0.000 1.011 44 Q CB -1.187 27.564 28.738 0.022 0.000 1.203 44 Q HN 0.498 nan 8.270 nan 0.000 0.351 45 V N -2.785 117.103 119.914 -0.043 0.000 3.514 45 V HA 0.249 4.436 4.120 0.111 0.000 0.301 45 V C 0.559 176.564 176.094 -0.148 0.000 1.346 45 V CA -0.025 62.156 62.300 -0.198 0.000 1.156 45 V CB 0.684 32.210 31.823 -0.494 0.000 1.029 45 V HN 0.214 nan 8.190 nan 0.000 0.428 46 V N 0.505 120.387 119.914 -0.054 0.000 2.483 46 V HA 0.627 4.814 4.120 0.111 0.000 0.295 46 V C 0.164 176.226 176.094 -0.052 0.000 1.035 46 V CA -0.031 62.258 62.300 -0.018 0.000 0.896 46 V CB 1.461 33.327 31.823 0.072 0.000 0.986 46 V HN 0.403 nan 8.190 nan 0.000 0.447 47 S N 4.239 119.888 115.700 -0.084 0.000 2.513 47 S HA 0.738 5.274 4.470 0.111 0.000 0.299 47 S C -0.638 173.820 174.600 -0.237 0.000 1.087 47 S CA -0.453 57.669 58.200 -0.130 0.000 1.012 47 S CB 1.426 64.565 63.200 -0.102 0.000 1.044 47 S HN 0.542 nan 8.310 nan 0.000 0.485 48 I N 2.525 122.912 120.570 -0.304 0.000 2.404 48 I HA 0.444 4.680 4.170 0.111 0.000 0.293 48 I C -0.903 175.023 176.117 -0.319 0.000 0.992 48 I CA -0.873 60.130 61.300 -0.495 0.000 1.149 48 I CB 1.858 39.497 38.000 -0.603 0.000 1.315 48 I HN 0.220 nan 8.210 nan 0.000 0.446 49 V N 6.619 126.349 119.914 -0.306 0.000 2.328 49 V HA 0.351 4.538 4.120 0.111 0.000 0.278 49 V C 0.263 176.248 176.094 -0.180 0.000 1.021 49 V CA -0.676 61.516 62.300 -0.180 0.000 0.838 49 V CB 1.318 33.078 31.823 -0.105 0.000 0.999 49 V HN 0.666 nan 8.190 nan 0.000 0.447 50 R N 4.154 124.573 120.500 -0.134 0.000 2.234 50 R HA 0.488 4.895 4.340 0.111 0.000 0.324 50 R C -1.156 175.131 176.300 -0.022 0.000 1.054 50 R CA -0.313 55.730 56.100 -0.095 0.000 0.912 50 R CB 1.144 31.395 30.300 -0.083 0.000 1.030 50 R HN 0.533 nan 8.270 nan 0.000 0.455 51 V N 5.540 125.479 119.914 0.041 0.000 2.318 51 V HA 0.112 4.298 4.120 0.111 0.000 0.271 51 V C 1.187 177.329 176.094 0.079 0.000 1.030 51 V CA -0.268 62.088 62.300 0.094 0.000 0.844 51 V CB 0.997 32.945 31.823 0.208 0.000 1.015 51 V HN 1.007 nan 8.190 nan 0.000 0.460 52 T N -0.393 114.185 114.554 0.040 0.000 3.015 52 T HA 0.071 4.488 4.350 0.111 0.000 0.250 52 T C 0.560 175.272 174.700 0.020 0.000 1.057 52 T CA 0.013 62.129 62.100 0.027 0.000 1.066 52 T CB -0.056 68.820 68.868 0.013 0.000 0.959 52 T HN 0.535 nan 8.240 nan 0.000 0.488 53 D N 2.600 123.012 120.400 0.020 0.000 2.382 53 D HA 0.175 4.882 4.640 0.111 0.000 0.259 53 D C 1.553 177.855 176.300 0.003 0.000 1.224 53 D CA 0.408 54.414 54.000 0.011 0.000 0.894 53 D CB 1.007 41.815 40.800 0.013 0.000 1.127 53 D HN 0.318 nan 8.370 nan 0.000 0.487 54 S N 3.110 118.807 115.700 -0.005 0.000 2.442 54 S HA -0.181 4.355 4.470 0.111 0.000 0.236 54 S C 1.458 176.040 174.600 -0.030 0.000 1.007 54 S CA 0.551 58.741 58.200 -0.017 0.000 0.965 54 S CB -0.070 63.121 63.200 -0.014 0.000 0.773 54 S HN 0.506 nan 8.310 nan 0.000 0.504 55 E N 1.724 121.909 120.200 -0.025 0.000 2.112 55 E HA 0.089 4.505 4.350 0.111 0.000 0.190 55 E C 1.975 178.550 176.600 -0.042 0.000 0.979 55 E CA 0.736 57.114 56.400 -0.036 0.000 0.814 55 E CB -0.239 29.447 29.700 -0.025 0.000 0.762 55 E HN 0.634 nan 8.360 nan 0.000 0.460 56 K N 0.470 120.859 120.400 -0.018 0.000 2.148 56 K HA 0.004 4.390 4.320 0.111 0.000 0.204 56 K C 2.124 178.707 176.600 -0.028 0.000 1.050 56 K CA 0.493 56.778 56.287 -0.002 0.000 0.942 56 K CB 0.102 32.622 32.500 0.034 0.000 0.724 56 K HN -0.069 nan 8.250 nan 0.000 0.446 57 R N 0.317 120.790 120.500 -0.045 0.000 2.092 57 R HA -0.120 4.287 4.340 0.111 0.000 0.231 57 R C 2.260 178.463 176.300 -0.161 0.000 1.119 57 R CA 1.564 57.600 56.100 -0.106 0.000 0.970 57 R CB -1.162 29.087 30.300 -0.084 0.000 0.864 57 R HN 0.405 nan 8.270 nan 0.000 0.440 58 N N 1.437 120.057 118.700 -0.132 0.000 2.142 58 N HA -0.169 4.638 4.740 0.111 0.000 0.186 58 N C 1.763 177.142 175.510 -0.219 0.000 1.023 58 N CA 1.358 54.316 53.050 -0.153 0.000 0.852 58 N CB -0.291 38.126 38.487 -0.116 0.000 0.998 58 N HN 0.459 nan 8.380 nan 0.000 0.424 59 E N -0.104 119.956 120.200 -0.234 0.000 2.106 59 E HA 0.041 4.457 4.350 0.111 0.000 0.192 59 E C 1.955 178.275 176.600 -0.466 0.000 0.984 59 E CA 0.688 56.840 56.400 -0.413 0.000 0.806 59 E CB -0.073 29.444 29.700 -0.305 0.000 0.750 59 E HN 0.567 nan 8.360 nan 0.000 0.458 60 L N 0.482 121.590 121.223 -0.192 0.000 2.156 60 L HA -0.106 4.300 4.340 0.111 0.000 0.208 60 L C 2.503 179.279 176.870 -0.157 0.000 1.095 60 L CA 0.709 55.511 54.840 -0.064 0.000 0.770 60 L CB -0.308 41.725 42.059 -0.043 0.000 0.914 60 L HN 0.136 nan 8.230 nan 0.000 0.439 61 A N -0.565 122.102 122.820 -0.255 0.000 1.930 61 A HA -0.261 4.126 4.320 0.111 0.000 0.217 61 A C 2.257 179.730 177.584 -0.186 0.000 1.175 61 A CA 1.676 53.561 52.037 -0.253 0.000 0.627 61 A CB -0.431 18.418 19.000 -0.252 0.000 0.815 61 A HN 0.480 nan 8.150 nan 0.000 0.443 62 Q N -1.622 118.042 119.800 -0.226 0.000 2.083 62 Q HA -0.118 4.288 4.340 0.111 0.000 0.198 62 Q C 1.448 177.409 176.000 -0.066 0.000 0.969 62 Q CA 1.336 57.015 55.803 -0.206 0.000 0.838 62 Q CB -0.175 28.355 28.738 -0.346 0.000 0.900 62 Q HN 0.558 nan 8.270 nan 0.000 0.436 63 F N 0.040 119.959 119.950 -0.052 0.000 2.451 63 F HA 0.057 4.643 4.527 0.099 0.000 0.299 63 F C 1.994 177.785 175.800 -0.014 0.000 1.101 63 F CA 0.717 58.698 58.000 -0.032 0.000 1.436 63 F CB -0.524 38.463 39.000 -0.021 0.000 1.074 63 F HN 0.165 nan 8.300 nan 0.000 0.553 64 A N -0.727 122.179 122.820 0.143 0.000 2.275 64 A HA 0.479 4.865 4.320 0.111 0.000 0.212 64 A C 1.700 179.321 177.584 0.060 0.000 1.201 64 A CA 0.695 52.793 52.037 0.101 0.000 0.843 64 A CB -0.765 18.263 19.000 0.047 0.000 0.873 64 A HN 0.516 nan 8.150 nan 0.000 0.492 65 G N 0.085 108.910 108.800 0.042 0.000 2.288 65 G HA2 -0.159 3.867 3.960 0.111 0.000 0.205 65 G HA3 -0.159 3.867 3.960 0.111 0.000 0.205 65 G C -0.074 174.812 174.900 -0.022 0.000 1.071 65 G CA -0.127 44.988 45.100 0.025 0.000 0.788 65 G HN 0.584 nan 8.290 nan 0.000 0.491 66 N N -0.761 117.903 118.700 -0.059 0.000 2.725 66 N HA -0.161 4.645 4.740 0.111 0.000 0.251 66 N C 0.277 175.697 175.510 -0.150 0.000 1.031 66 N CA 1.701 54.693 53.050 -0.097 0.000 0.720 66 N CB -0.694 37.755 38.487 -0.063 0.000 0.930 66 N HN 0.900 nan 8.380 nan 0.000 0.543 67 Q N -0.291 119.362 119.800 -0.244 0.000 2.441 67 Q HA 0.465 4.872 4.340 0.111 0.000 0.234 67 Q C 1.294 176.918 176.000 -0.626 0.000 1.078 67 Q CA 0.084 55.570 55.803 -0.527 0.000 0.907 67 Q CB 0.787 29.184 28.738 -0.569 0.000 1.269 67 Q HN 0.407 nan 8.270 nan 0.000 0.502 68 A N 2.762 125.322 122.820 -0.433 0.000 1.986 68 A HA -0.249 4.137 4.320 0.111 0.000 0.220 68 A C 1.407 178.917 177.584 -0.123 0.000 1.171 68 A CA 1.537 53.449 52.037 -0.207 0.000 0.640 68 A CB -0.690 18.286 19.000 -0.040 0.000 0.811 68 A HN 0.858 nan 8.150 nan 0.000 0.451 69 Y N -1.665 118.689 120.300 0.091 0.000 2.639 69 Y HA 0.135 4.753 4.550 0.113 0.000 0.297 69 Y C 1.722 177.701 175.900 0.132 0.000 1.151 69 Y CA 0.428 58.650 58.100 0.203 0.000 1.335 69 Y CB -1.116 37.531 38.460 0.312 0.000 0.994 69 Y HN 0.014 nan 8.280 nan 0.000 0.548 70 V N 0.845 120.676 119.914 -0.138 0.000 2.591 70 V HA -0.137 4.049 4.120 0.111 0.000 0.249 70 V C 2.538 178.451 176.094 -0.302 0.000 1.053 70 V CA 2.047 64.138 62.300 -0.349 0.000 1.068 70 V CB -0.811 30.643 31.823 -0.614 0.000 0.689 70 V HN 0.631 nan 8.190 nan 0.000 0.462 71 E N 0.226 120.320 120.200 -0.176 0.000 2.140 71 E HA -0.156 4.261 4.350 0.111 0.000 0.191 71 E C 2.227 178.814 176.600 -0.023 0.000 0.973 71 E CA 1.263 57.596 56.400 -0.112 0.000 0.829 71 E CB -0.518 29.122 29.700 -0.101 0.000 0.781 71 E HN 0.793 nan 8.360 nan 0.000 0.466 72 S N -0.159 115.574 115.700 0.055 0.000 2.496 72 S HA 0.519 5.056 4.470 0.111 0.000 0.224 72 S C 1.492 176.159 174.600 0.110 0.000 0.996 72 S CA 0.383 58.655 58.200 0.120 0.000 0.927 72 S CB -0.214 63.104 63.200 0.198 0.000 0.774 72 S HN 0.879 nan 8.310 nan 0.000 0.524 73 A N 1.231 124.061 122.820 0.016 0.000 2.483 73 A HA 0.700 5.086 4.320 0.111 0.000 0.238 73 A C 1.601 179.074 177.584 -0.186 0.000 1.070 73 A CA 0.176 52.012 52.037 -0.335 0.000 0.770 73 A CB -0.230 18.560 19.000 -0.350 0.000 1.008 73 A HN 0.701 nan 8.150 nan 0.000 0.497 74 A N 1.216 123.893 122.820 -0.239 0.000 1.930 74 A HA 0.090 4.477 4.320 0.111 0.000 0.217 74 A C 0.814 178.360 177.584 -0.064 0.000 1.175 74 A CA 1.295 53.277 52.037 -0.092 0.000 0.627 74 A CB -0.119 18.844 19.000 -0.062 0.000 0.815 74 A HN 0.749 nan 8.150 nan 0.000 0.443 75 E N -2.112 118.033 120.200 -0.090 0.000 2.292 75 E HA 0.536 4.953 4.350 0.111 0.000 0.272 75 E C -2.015 174.628 176.600 0.072 0.000 0.881 75 E CA -0.516 55.874 56.400 -0.017 0.000 0.754 75 E CB 1.732 31.405 29.700 -0.044 0.000 1.201 75 E HN 0.170 nan 8.360 nan 0.000 0.425 76 F N 3.211 123.128 119.950 -0.055 0.000 2.499 76 F HA 0.432 5.006 4.527 0.078 0.000 0.333 76 F C -1.379 174.413 175.800 -0.014 0.000 1.138 76 F CA -0.678 57.312 58.000 -0.017 0.000 0.945 76 F CB 0.659 39.659 39.000 0.000 0.000 1.181 76 F HN 0.281 nan 8.300 nan 0.000 0.435 77 L N 6.770 127.674 121.223 -0.532 0.000 2.307 77 L HA 0.682 5.089 4.340 0.111 0.000 0.284 77 L C -0.916 175.574 176.870 -0.633 0.000 1.023 77 L CA -1.228 53.325 54.840 -0.477 0.000 0.810 77 L CB 1.773 43.650 42.059 -0.302 0.000 1.231 77 L HN 0.252 nan 8.230 nan 0.000 0.423 78 V N 2.910 122.511 119.914 -0.523 0.000 2.384 78 V HA 0.376 4.563 4.120 0.111 0.000 0.287 78 V C -0.413 175.419 176.094 -0.436 0.000 1.020 78 V CA -0.424 61.660 62.300 -0.360 0.000 0.850 78 V CB 1.305 33.025 31.823 -0.173 0.000 0.987 78 V HN 0.361 nan 8.190 nan 0.000 0.436 79 F N 3.354 123.048 119.950 -0.427 0.000 2.411 79 F HA 0.572 5.157 4.527 0.098 0.000 0.350 79 F C 0.520 176.082 175.800 -0.396 0.000 1.114 79 F CA -0.218 57.491 58.000 -0.486 0.000 1.135 79 F CB 1.056 39.538 39.000 -0.864 0.000 1.120 79 F HN 0.410 nan 8.300 nan 0.000 0.495 80 C N 4.611 123.840 119.300 -0.120 0.000 2.634 80 C HA 0.582 5.109 4.460 0.111 0.000 0.313 80 C C 0.184 175.162 174.990 -0.020 0.000 1.198 80 C CA -1.376 57.609 59.018 -0.055 0.000 1.605 80 C CB 1.413 29.125 27.740 -0.047 0.000 2.196 80 C HN 0.628 nan 8.230 nan 0.000 0.486 81 I N 2.466 123.049 120.570 0.021 0.000 2.529 81 I HA 0.221 4.457 4.170 0.111 0.000 0.284 81 I C -0.188 175.928 176.117 -0.001 0.000 1.082 81 I CA 1.073 62.389 61.300 0.026 0.000 1.406 81 I CB 0.438 38.508 38.000 0.117 0.000 1.405 81 I HN 0.612 nan 8.210 nan 0.000 0.548 82 D N 5.715 126.050 120.400 -0.108 0.000 2.479 82 D HA 0.214 4.921 4.640 0.111 0.000 0.246 82 D C -0.661 175.550 176.300 -0.148 0.000 1.336 82 D CA -0.300 53.657 54.000 -0.070 0.000 0.967 82 D CB 0.754 41.518 40.800 -0.060 0.000 1.275 82 D HN 0.316 nan 8.370 nan 0.000 0.577 83 Y N 1.681 122.062 120.300 0.135 0.000 2.584 83 Y HA 0.108 4.723 4.550 0.107 0.000 0.254 83 Y C 1.886 177.912 175.900 0.211 0.000 1.177 83 Y CA -0.163 58.066 58.100 0.216 0.000 1.216 83 Y CB 0.749 39.230 38.460 0.035 0.000 1.172 83 Y HN 0.325 nan 8.280 nan 0.000 0.529 84 Q N 0.829 120.755 119.800 0.211 0.000 2.187 84 Q HA -0.057 4.350 4.340 0.111 0.000 0.199 84 Q C 1.947 177.990 176.000 0.072 0.000 0.957 84 Q CA 1.392 57.268 55.803 0.121 0.000 0.857 84 Q CB 0.037 28.812 28.738 0.063 0.000 0.929 84 Q HN 0.296 nan 8.270 nan 0.000 0.453 85 R N -1.030 119.476 120.500 0.010 0.000 2.081 85 R HA -0.160 4.246 4.340 0.111 0.000 0.235 85 R C 2.035 178.243 176.300 -0.152 0.000 1.131 85 R CA 1.776 57.793 56.100 -0.138 0.000 0.960 85 R CB -0.343 29.770 30.300 -0.312 0.000 0.856 85 R HN 0.529 nan 8.270 nan 0.000 0.436 86 H N -0.405 118.691 119.070 0.044 0.000 2.357 86 H HA 0.024 4.646 4.556 0.110 0.000 0.301 86 H C 1.933 177.300 175.328 0.066 0.000 1.082 86 H CA 1.329 57.419 56.048 0.070 0.000 1.342 86 H CB -0.168 29.676 29.762 0.136 0.000 1.389 86 H HN 0.274 nan 8.280 nan 0.000 0.511 87 A N 0.124 123.063 122.820 0.200 0.000 2.015 87 A HA -0.141 4.245 4.320 0.111 0.000 0.219 87 A C 2.212 179.837 177.584 0.068 0.000 1.163 87 A CA 1.831 53.940 52.037 0.120 0.000 0.646 87 A CB -0.714 18.352 19.000 0.109 0.000 0.806 87 A HN 0.415 nan 8.150 nan 0.000 0.448 88 T N 0.048 114.631 114.554 0.048 0.000 2.896 88 T HA 0.028 4.445 4.350 0.111 0.000 0.263 88 T C 1.751 176.460 174.700 0.015 0.000 1.050 88 T CA 1.249 63.361 62.100 0.020 0.000 1.140 88 T CB -0.292 68.576 68.868 0.001 0.000 0.877 88 T HN 0.435 nan 8.240 nan 0.000 0.457 89 I N 0.870 121.449 120.570 0.014 0.000 2.202 89 I HA -0.014 4.222 4.170 0.111 0.000 0.242 89 I C 0.924 177.059 176.117 0.029 0.000 1.091 89 I CA 0.691 61.998 61.300 0.012 0.000 1.368 89 I CB 0.059 38.061 38.000 0.004 0.000 1.058 89 I HN 0.146 nan 8.210 nan 0.000 0.410 90 N N -0.074 118.654 118.700 0.048 0.000 2.500 90 N HA 0.213 5.020 4.740 0.111 0.000 0.291 90 N C -2.350 173.192 175.510 0.053 0.000 1.092 90 N CA -1.893 51.186 53.050 0.047 0.000 0.890 90 N CB 1.916 40.436 38.487 0.055 0.000 1.466 90 N HN -0.255 nan 8.380 nan 0.000 0.507 91 P HA 0.090 nan 4.420 nan 0.000 0.237 91 P C 0.048 177.368 177.300 0.033 0.000 1.178 91 P CA 0.630 63.751 63.100 0.035 0.000 0.766 91 P CB 0.437 32.151 31.700 0.023 0.000 0.876 92 D N -1.074 119.347 120.400 0.035 0.000 2.349 92 D HA 0.001 4.707 4.640 0.111 0.000 0.224 92 D C 0.381 176.705 176.300 0.041 0.000 1.029 92 D CA 0.284 54.304 54.000 0.033 0.000 0.879 92 D CB -0.085 40.732 40.800 0.029 0.000 0.906 92 D HN 0.010 nan 8.370 nan 0.000 0.528 93 V N 1.809 121.755 119.914 0.053 0.000 2.557 93 V HA -0.101 4.086 4.120 0.111 0.000 0.301 93 V C 0.690 176.808 176.094 0.040 0.000 1.026 93 V CA 0.519 62.854 62.300 0.059 0.000 1.137 93 V CB 0.583 32.465 31.823 0.098 0.000 0.917 93 V HN 0.045 nan 8.190 nan 0.000 0.484 94 Q N 3.919 123.748 119.800 0.049 0.000 2.465 94 Q HA 0.467 4.874 4.340 0.111 0.000 0.237 94 Q C 0.596 176.610 176.000 0.023 0.000 1.051 94 Q CA -0.167 55.673 55.803 0.062 0.000 0.874 94 Q CB 1.325 30.186 28.738 0.204 0.000 1.207 94 Q HN 0.879 nan 8.270 nan 0.000 0.508 95 A N 2.513 125.281 122.820 -0.086 0.000 2.275 95 A HA -0.052 4.335 4.320 0.111 0.000 0.212 95 A C 1.118 178.557 177.584 -0.241 0.000 1.201 95 A CA 0.221 52.111 52.037 -0.245 0.000 0.843 95 A CB 0.180 19.060 19.000 -0.200 0.000 0.873 95 A HN 0.699 nan 8.150 nan 0.000 0.492 96 D N -0.971 119.302 120.400 -0.211 0.000 2.340 96 D HA 0.020 4.727 4.640 0.111 0.000 0.220 96 D C -0.135 175.981 176.300 -0.307 0.000 1.039 96 D CA -0.237 53.601 54.000 -0.270 0.000 0.866 96 D CB -0.390 40.230 40.800 -0.300 0.000 0.913 96 D HN 0.293 nan 8.370 nan 0.000 0.523 97 F N 1.440 121.301 119.950 -0.148 0.000 2.456 97 F HA 0.141 4.734 4.527 0.110 0.000 0.358 97 F C 2.059 177.794 175.800 -0.109 0.000 1.095 97 F CA -0.181 57.751 58.000 -0.114 0.000 1.216 97 F CB 1.162 40.096 39.000 -0.110 0.000 1.125 97 F HN -0.257 nan 8.300 nan 0.000 0.549 98 T N 0.758 115.370 114.554 0.098 0.000 2.778 98 T HA -0.270 4.146 4.350 0.111 0.000 0.269 98 T C 1.890 176.623 174.700 0.054 0.000 1.050 98 T CA 1.739 63.867 62.100 0.048 0.000 1.137 98 T CB -0.224 68.666 68.868 0.037 0.000 0.860 98 T HN 0.639 nan 8.240 nan 0.000 0.468 99 E N 1.390 121.632 120.200 0.071 0.000 2.097 99 E HA -0.126 4.291 4.350 0.111 0.000 0.196 99 E C 1.917 178.538 176.600 0.034 0.000 1.000 99 E CA 1.262 57.683 56.400 0.035 0.000 0.804 99 E CB -0.644 29.055 29.700 -0.002 0.000 0.740 99 E HN 0.517 nan 8.360 nan 0.000 0.454 100 L N -0.212 121.013 121.223 0.003 0.000 2.141 100 L HA -0.095 4.312 4.340 0.111 0.000 0.209 100 L C 2.371 179.307 176.870 0.110 0.000 1.094 100 L CA 1.519 56.335 54.840 -0.040 0.000 0.763 100 L CB -0.514 41.284 42.059 -0.436 0.000 0.908 100 L HN 0.194 nan 8.230 nan 0.000 0.437 101 T N 0.054 114.649 114.554 0.068 0.000 2.896 101 T HA -0.033 4.384 4.350 0.111 0.000 0.263 101 T C 2.011 176.778 174.700 0.113 0.000 1.050 101 T CA 0.784 62.950 62.100 0.110 0.000 1.140 101 T CB -0.013 68.890 68.868 0.058 0.000 0.877 101 T HN 0.173 nan 8.240 nan 0.000 0.457 102 L N 0.329 121.602 121.223 0.084 0.000 2.056 102 L HA -0.010 4.397 4.340 0.111 0.000 0.207 102 L C 2.394 179.316 176.870 0.088 0.000 1.078 102 L CA 1.262 56.146 54.840 0.074 0.000 0.749 102 L CB -0.487 41.602 42.059 0.051 0.000 0.901 102 L HN 0.287 nan 8.230 nan 0.000 0.433 103 I N -0.270 120.364 120.570 0.106 0.000 2.252 103 I HA -0.205 4.032 4.170 0.111 0.000 0.245 103 I C 2.607 178.799 176.117 0.125 0.000 1.102 103 I CA 1.384 62.752 61.300 0.114 0.000 1.385 103 I CB -0.692 37.391 38.000 0.139 0.000 1.064 103 I HN 0.260 nan 8.210 nan 0.000 0.414 104 G N 0.419 109.321 108.800 0.171 0.000 2.440 104 G HA2 -0.264 3.762 3.960 0.111 0.000 0.218 104 G HA3 -0.264 3.762 3.960 0.111 0.000 0.218 104 G C 1.824 176.800 174.900 0.127 0.000 1.154 104 G CA 0.886 46.070 45.100 0.139 0.000 0.767 104 G HN 0.499 nan 8.290 nan 0.000 0.552 105 A N -0.088 122.812 122.820 0.134 0.000 1.897 105 A HA 0.160 4.547 4.320 0.111 0.000 0.215 105 A C 2.612 180.274 177.584 0.130 0.000 1.181 105 A CA 1.702 53.827 52.037 0.147 0.000 0.620 105 A CB -0.595 18.481 19.000 0.126 0.000 0.821 105 A HN 0.238 nan 8.150 nan 0.000 0.443 106 V N 0.683 120.652 119.914 0.093 0.000 2.261 106 V HA -0.238 3.949 4.120 0.111 0.000 0.246 106 V C 2.147 178.285 176.094 0.073 0.000 1.047 106 V CA 2.433 64.773 62.300 0.066 0.000 1.015 106 V CB -0.866 30.987 31.823 0.050 0.000 0.642 106 V HN 0.497 nan 8.190 nan 0.000 0.446 107 D N -0.215 120.234 120.400 0.081 0.000 2.178 107 D HA -0.111 4.596 4.640 0.111 0.000 0.201 107 D C 2.419 178.784 176.300 0.108 0.000 0.980 107 D CA 1.412 55.460 54.000 0.079 0.000 0.842 107 D CB -0.209 40.630 40.800 0.065 0.000 0.948 107 D HN 0.324 nan 8.370 nan 0.000 0.472 108 S N -0.348 115.440 115.700 0.146 0.000 2.368 108 S HA -0.056 4.480 4.470 0.111 0.000 0.224 108 S C 2.089 176.835 174.600 0.243 0.000 1.029 108 S CA 1.129 59.454 58.200 0.208 0.000 0.988 108 S CB -0.487 62.842 63.200 0.216 0.000 0.838 108 S HN 0.414 nan 8.310 nan 0.000 0.462 109 G N 1.655 110.577 108.800 0.204 0.000 2.418 109 G HA2 -0.131 3.895 3.960 0.111 0.000 0.217 109 G HA3 -0.131 3.895 3.960 0.111 0.000 0.217 109 G C 1.338 176.257 174.900 0.031 0.000 1.158 109 G CA 0.633 45.774 45.100 0.068 0.000 0.771 109 G HN 0.473 nan 8.290 nan 0.000 0.545 110 I N 0.254 120.850 120.570 0.042 0.000 2.142 110 I HA -0.200 4.037 4.170 0.111 0.000 0.240 110 I C 2.795 178.939 176.117 0.045 0.000 1.078 110 I CA 1.520 62.840 61.300 0.032 0.000 1.343 110 I CB -0.226 37.796 38.000 0.037 0.000 1.046 110 I HN 0.214 nan 8.210 nan 0.000 0.405 111 M N 0.750 120.394 119.600 0.074 0.000 2.086 111 M HA -0.223 4.323 4.480 0.111 0.000 0.261 111 M C 2.429 178.773 176.300 0.074 0.000 1.067 111 M CA 2.284 57.648 55.300 0.107 0.000 1.116 111 M CB -0.153 32.562 32.600 0.192 0.000 1.348 111 M HN 0.268 nan 8.290 nan 0.000 0.407 112 A N -0.354 122.415 122.820 -0.086 0.000 1.933 112 A HA -0.245 4.142 4.320 0.111 0.000 0.218 112 A C 1.916 179.445 177.584 -0.093 0.000 1.175 112 A CA 1.960 53.799 52.037 -0.329 0.000 0.628 112 A CB -0.824 17.854 19.000 -0.537 0.000 0.814 112 A HN 0.655 nan 8.150 nan 0.000 0.444 113 Q N 0.223 120.034 119.800 0.018 0.000 2.167 113 Q HA -0.109 4.298 4.340 0.111 0.000 0.202 113 Q C 1.703 177.706 176.000 0.005 0.000 0.970 113 Q CA 1.866 57.691 55.803 0.036 0.000 0.855 113 Q CB -0.392 28.362 28.738 0.027 0.000 0.911 113 Q HN 0.623 nan 8.270 nan 0.000 0.438 114 N N -1.024 117.687 118.700 0.018 0.000 2.142 114 N HA -0.106 4.701 4.740 0.111 0.000 0.186 114 N C 1.529 177.055 175.510 0.027 0.000 1.023 114 N CA 1.327 54.392 53.050 0.024 0.000 0.852 114 N CB -0.588 37.922 38.487 0.038 0.000 0.998 114 N HN 0.296 nan 8.380 nan 0.000 0.424 115 C N 0.024 119.350 119.300 0.043 0.000 2.432 115 C HA -0.026 4.500 4.460 0.111 0.000 0.277 115 C C 2.670 177.665 174.990 0.009 0.000 1.249 115 C CA 0.169 59.220 59.018 0.055 0.000 1.725 115 C CB -1.147 26.681 27.740 0.147 0.000 2.028 115 C HN 0.421 nan 8.230 nan 0.000 0.477 116 L N 0.501 121.700 121.223 -0.040 0.000 2.046 116 L HA -0.069 4.337 4.340 0.111 0.000 0.208 116 L C 2.309 179.171 176.870 -0.012 0.000 1.077 116 L CA 1.769 56.571 54.840 -0.062 0.000 0.747 116 L CB -0.732 41.235 42.059 -0.154 0.000 0.896 116 L HN 0.307 nan 8.230 nan 0.000 0.432 117 L N -0.844 120.374 121.223 -0.007 0.000 2.046 117 L HA -0.194 4.212 4.340 0.111 0.000 0.208 117 L C 2.650 179.529 176.870 0.016 0.000 1.077 117 L CA 1.161 56.005 54.840 0.008 0.000 0.747 117 L CB -0.880 41.181 42.059 0.003 0.000 0.896 117 L HN 0.390 nan 8.230 nan 0.000 0.432 118 A N 0.039 122.867 122.820 0.014 0.000 1.877 118 A HA -0.197 4.190 4.320 0.111 0.000 0.216 118 A C 2.534 180.126 177.584 0.014 0.000 1.186 118 A CA 1.817 53.864 52.037 0.016 0.000 0.620 118 A CB -0.723 18.287 19.000 0.017 0.000 0.822 118 A HN 0.410 nan 8.150 nan 0.000 0.443 119 A N -0.193 122.633 122.820 0.009 0.000 1.877 119 A HA -0.194 4.193 4.320 0.111 0.000 0.216 119 A C 1.917 179.510 177.584 0.015 0.000 1.186 119 A CA 1.717 53.755 52.037 0.001 0.000 0.620 119 A CB -0.619 18.376 19.000 -0.007 0.000 0.822 119 A HN 0.635 nan 8.150 nan 0.000 0.443 120 E N 0.203 120.423 120.200 0.034 0.000 2.153 120 E HA -0.156 4.261 4.350 0.111 0.000 0.194 120 E C 2.260 178.886 176.600 0.043 0.000 0.988 120 E CA 1.377 57.808 56.400 0.053 0.000 0.811 120 E CB -0.198 29.551 29.700 0.082 0.000 0.746 120 E HN 0.801 nan 8.360 nan 0.000 0.466 121 S N 0.285 116.005 115.700 0.034 0.000 2.447 121 S HA -0.083 4.453 4.470 0.111 0.000 0.233 121 S C 1.805 176.424 174.600 0.031 0.000 1.006 121 S CA 0.729 58.948 58.200 0.031 0.000 0.957 121 S CB -0.103 63.112 63.200 0.025 0.000 0.773 121 S HN 0.166 nan 8.310 nan 0.000 0.507 122 M N 0.680 120.298 119.600 0.030 0.000 2.495 122 M HA 0.313 4.859 4.480 0.111 0.000 0.237 122 M C 1.512 177.842 176.300 0.050 0.000 1.131 122 M CA 0.539 55.860 55.300 0.035 0.000 1.032 122 M CB 0.363 32.978 32.600 0.025 0.000 1.513 122 M HN 0.573 nan 8.290 nan 0.000 0.488 123 G N 1.139 109.968 108.800 0.049 0.000 2.157 123 G HA2 -0.211 3.815 3.960 0.111 0.000 0.239 123 G HA3 -0.211 3.815 3.960 0.111 0.000 0.239 123 G C 0.022 174.962 174.900 0.065 0.000 0.982 123 G CA -0.332 44.810 45.100 0.069 0.000 0.650 123 G HN 0.372 nan 8.290 nan 0.000 0.527 124 L N 0.276 121.504 121.223 0.009 0.000 2.439 124 L HA 0.706 5.113 4.340 0.111 0.000 0.259 124 L C 1.229 178.131 176.870 0.054 0.000 1.129 124 L CA -0.182 54.631 54.840 -0.045 0.000 0.803 124 L CB 1.055 43.040 42.059 -0.124 0.000 1.161 124 L HN 0.219 nan 8.230 nan 0.000 0.462 125 G N -1.020 107.859 108.800 0.131 0.000 2.600 125 G HA2 0.755 4.782 3.960 0.111 0.000 0.303 125 G HA3 0.755 4.782 3.960 0.111 0.000 0.303 125 G C -0.989 174.094 174.900 0.305 0.000 1.253 125 G CA -0.367 44.855 45.100 0.204 0.000 0.974 125 G HN 0.855 nan 8.290 nan 0.000 0.483 126 G N -2.296 106.668 108.800 0.274 0.000 2.576 126 G HA2 0.669 4.695 3.960 0.111 0.000 0.290 126 G HA3 0.669 4.695 3.960 0.111 0.000 0.290 126 G C -2.026 173.023 174.900 0.249 0.000 1.442 126 G CA -0.143 45.124 45.100 0.278 0.000 0.792 126 G HN 1.583 nan 8.290 nan 0.000 0.491 127 V N -0.244 119.813 119.914 0.238 0.000 2.924 127 V HA 0.613 4.799 4.120 0.111 0.000 0.300 127 V C -1.598 174.639 176.094 0.239 0.000 1.227 127 V CA -1.011 61.438 62.300 0.250 0.000 0.954 127 V CB 1.528 33.491 31.823 0.232 0.000 1.055 127 V HN 0.772 nan 8.190 nan 0.000 0.429 128 Y N 5.823 126.225 120.300 0.170 0.000 2.326 128 Y HA 0.530 5.139 4.550 0.099 0.000 0.333 128 Y C 0.649 176.695 175.900 0.243 0.000 1.240 128 Y CA -0.292 57.892 58.100 0.140 0.000 1.365 128 Y CB 1.018 39.435 38.460 -0.072 0.000 1.289 128 Y HN 0.369 nan 8.280 nan 0.000 0.548 129 I N 2.729 123.594 120.570 0.492 0.000 2.537 129 I HA 0.173 4.410 4.170 0.111 0.000 0.276 129 I C 0.895 177.263 176.117 0.419 0.000 1.063 129 I CA -0.223 61.351 61.300 0.457 0.000 1.144 129 I CB 0.678 39.014 38.000 0.560 0.000 1.252 129 I HN 0.917 nan 8.210 nan 0.000 0.480 130 G N 3.472 112.460 108.800 0.314 0.000 2.880 130 G HA2 -0.010 4.016 3.960 0.111 0.000 0.209 130 G HA3 -0.010 4.016 3.960 0.111 0.000 0.209 130 G C 1.356 176.387 174.900 0.219 0.000 1.157 130 G CA 0.543 45.805 45.100 0.269 0.000 0.779 130 G HN 0.646 nan 8.290 nan 0.000 0.539 131 G N 1.181 110.109 108.800 0.213 0.000 2.479 131 G HA2 -0.170 3.857 3.960 0.111 0.000 0.220 131 G HA3 -0.170 3.857 3.960 0.111 0.000 0.220 131 G C 1.648 176.645 174.900 0.161 0.000 1.115 131 G CA 0.394 45.595 45.100 0.169 0.000 0.757 131 G HN 0.442 nan 8.290 nan 0.000 0.560 132 L N -0.348 120.994 121.223 0.198 0.000 2.187 132 L HA -0.074 4.333 4.340 0.111 0.000 0.213 132 L C 3.046 179.965 176.870 0.083 0.000 1.100 132 L CA 0.799 55.740 54.840 0.168 0.000 0.765 132 L CB -0.278 41.915 42.059 0.223 0.000 0.904 132 L HN 0.205 nan 8.230 nan 0.000 0.437 133 R N -0.302 120.260 120.500 0.103 0.000 2.189 133 R HA -0.144 4.263 4.340 0.111 0.000 0.223 133 R C 1.768 178.152 176.300 0.140 0.000 1.092 133 R CA 1.022 57.163 56.100 0.068 0.000 0.989 133 R CB -0.359 29.999 30.300 0.097 0.000 0.876 133 R HN 0.321 nan 8.270 nan 0.000 0.457 134 N N 0.023 118.804 118.700 0.136 0.000 2.459 134 N HA -0.047 4.759 4.740 0.111 0.000 0.181 134 N C 0.011 175.482 175.510 -0.065 0.000 1.046 134 N CA 0.845 53.989 53.050 0.157 0.000 0.904 134 N CB 0.339 38.894 38.487 0.113 0.000 0.964 134 N HN -0.103 nan 8.380 nan 0.000 0.444 135 S N -0.654 114.980 115.700 -0.110 0.000 2.668 135 S HA 0.426 4.962 4.470 0.111 0.000 0.244 135 S C 1.008 175.382 174.600 -0.377 0.000 1.140 135 S CA -0.171 57.856 58.200 -0.288 0.000 1.134 135 S CB 0.585 63.623 63.200 -0.270 0.000 0.954 135 S HN 0.407 nan 8.310 nan 0.000 0.490 136 A N 2.052 124.663 122.820 -0.349 0.000 1.884 136 A HA -0.104 4.282 4.320 0.111 0.000 0.219 136 A C 2.337 179.513 177.584 -0.680 0.000 1.197 136 A CA 2.100 53.765 52.037 -0.620 0.000 0.637 136 A CB -1.088 17.310 19.000 -1.002 0.000 0.827 136 A HN 0.682 nan 8.150 nan 0.000 0.450 137 A N -1.172 121.354 122.820 -0.489 0.000 1.933 137 A HA -0.190 4.197 4.320 0.111 0.000 0.218 137 A C 2.089 179.559 177.584 -0.190 0.000 1.175 137 A CA 1.943 53.885 52.037 -0.159 0.000 0.628 137 A CB -0.519 18.463 19.000 -0.030 0.000 0.814 137 A HN 0.623 nan 8.150 nan 0.000 0.444 138 Q N -0.642 118.931 119.800 -0.379 0.000 2.123 138 Q HA -0.029 4.378 4.340 0.111 0.000 0.199 138 Q C 2.027 177.748 176.000 -0.465 0.000 0.966 138 Q CA 1.490 56.980 55.803 -0.521 0.000 0.845 138 Q CB -0.403 27.714 28.738 -1.034 0.000 0.907 138 Q HN 0.433 nan 8.270 nan 0.000 0.439 139 V N 1.346 120.993 119.914 -0.446 0.000 2.358 139 V HA -0.249 3.938 4.120 0.111 0.000 0.246 139 V C 2.022 178.102 176.094 -0.024 0.000 1.047 139 V CA 1.942 64.159 62.300 -0.137 0.000 1.035 139 V CB -0.537 31.243 31.823 -0.070 0.000 0.658 139 V HN 0.489 nan 8.190 nan 0.000 0.452 140 D N 0.448 120.828 120.400 -0.034 0.000 2.123 140 D HA -0.205 4.502 4.640 0.111 0.000 0.196 140 D C 2.206 178.542 176.300 0.060 0.000 0.992 140 D CA 1.972 56.017 54.000 0.075 0.000 0.833 140 D CB 0.307 41.240 40.800 0.222 0.000 0.954 140 D HN 0.568 nan 8.370 nan 0.000 0.455 141 E N 0.773 120.991 120.200 0.029 0.000 2.107 141 E HA -0.121 4.295 4.350 0.111 0.000 0.191 141 E C 2.085 178.713 176.600 0.047 0.000 0.982 141 E CA 0.853 57.273 56.400 0.034 0.000 0.809 141 E CB -0.950 28.760 29.700 0.017 0.000 0.756 141 E HN 0.260 nan 8.360 nan 0.000 0.459 142 L N -0.113 121.147 121.223 0.062 0.000 2.083 142 L HA 0.023 4.429 4.340 0.111 0.000 0.209 142 L C 2.279 179.196 176.870 0.079 0.000 1.083 142 L CA 1.588 56.489 54.840 0.101 0.000 0.752 142 L CB -0.146 42.023 42.059 0.183 0.000 0.899 142 L HN 0.385 nan 8.230 nan 0.000 0.433 143 L N -0.771 120.494 121.223 0.070 0.000 2.558 143 L HA 0.244 4.651 4.340 0.111 0.000 0.225 143 L C 1.385 178.278 176.870 0.038 0.000 1.128 143 L CA 0.470 55.343 54.840 0.054 0.000 0.868 143 L CB -0.747 41.343 42.059 0.053 0.000 1.006 143 L HN 0.495 nan 8.230 nan 0.000 0.454 144 G N 1.353 110.177 108.800 0.040 0.000 2.221 144 G HA2 -0.281 3.745 3.960 0.111 0.000 0.265 144 G HA3 -0.281 3.745 3.960 0.111 0.000 0.265 144 G C 0.192 175.110 174.900 0.029 0.000 1.041 144 G CA -0.187 44.932 45.100 0.032 0.000 0.807 144 G HN 0.253 nan 8.290 nan 0.000 0.502 145 L N 1.402 122.649 121.223 0.040 0.000 2.462 145 L HA 0.250 4.657 4.340 0.111 0.000 0.272 145 L C -0.445 176.446 176.870 0.035 0.000 1.166 145 L CA -1.416 53.448 54.840 0.039 0.000 0.880 145 L CB 0.233 42.329 42.059 0.062 0.000 1.142 145 L HN 0.162 nan 8.230 nan 0.000 0.473 146 P HA 0.181 nan 4.420 nan 0.000 0.297 146 P C -0.286 177.025 177.300 0.018 0.000 1.303 146 P CA -0.371 62.742 63.100 0.020 0.000 0.753 146 P CB 0.405 32.116 31.700 0.018 0.000 1.281 147 E N -0.488 119.719 120.200 0.013 0.000 2.404 147 E HA 0.058 4.475 4.350 0.111 0.000 0.261 147 E C 0.647 177.262 176.600 0.026 0.000 1.074 147 E CA -0.177 56.226 56.400 0.004 0.000 0.917 147 E CB -0.949 28.751 29.700 0.000 0.000 0.965 147 E HN 0.551 nan 8.360 nan 0.000 0.433 148 N N -1.064 117.649 118.700 0.022 0.000 2.829 148 N HA -0.141 4.665 4.740 0.111 0.000 0.250 148 N C -0.522 175.061 175.510 0.121 0.000 1.090 148 N CA 1.363 54.460 53.050 0.077 0.000 0.781 148 N CB -1.584 36.977 38.487 0.124 0.000 1.124 148 N HN 0.658 nan 8.380 nan 0.000 0.559 149 S N -1.117 114.618 115.700 0.058 0.000 2.541 149 S HA 0.885 5.422 4.470 0.111 0.000 0.280 149 S C -1.244 173.377 174.600 0.034 0.000 1.112 149 S CA 0.177 58.412 58.200 0.059 0.000 0.925 149 S CB 1.979 65.206 63.200 0.045 0.000 1.067 149 S HN 0.559 nan 8.310 nan 0.000 0.479 150 A N 2.351 125.213 122.820 0.070 0.000 2.574 150 A HA 0.732 5.118 4.320 0.111 0.000 0.297 150 A C -0.843 176.855 177.584 0.189 0.000 1.062 150 A CA -0.575 51.546 52.037 0.140 0.000 0.686 150 A CB 1.374 20.413 19.000 0.063 0.000 1.285 150 A HN 1.136 nan 8.150 nan 0.000 0.403 151 V N 3.101 123.185 119.914 0.283 0.000 2.583 151 V HA 0.466 4.652 4.120 0.111 0.000 0.287 151 V C 0.242 176.427 176.094 0.152 0.000 1.051 151 V CA 0.120 62.508 62.300 0.147 0.000 1.010 151 V CB 0.780 32.661 31.823 0.097 0.000 0.988 151 V HN 0.846 nan 8.190 nan 0.000 0.478 152 L N 5.420 126.681 121.223 0.063 0.000 2.541 152 L HA 0.492 4.898 4.340 0.111 0.000 0.187 152 L C -0.056 176.960 176.870 0.243 0.000 1.098 152 L CA 0.311 55.226 54.840 0.125 0.000 0.846 152 L CB 0.407 42.508 42.059 0.069 0.000 1.151 152 L HN 0.759 nan 8.230 nan 0.000 0.492 153 F N -2.075 117.992 119.950 0.195 0.000 2.773 153 F HA 0.736 5.311 4.527 0.079 0.000 0.314 153 F C -0.370 175.565 175.800 0.225 0.000 1.160 153 F CA -0.997 57.129 58.000 0.210 0.000 0.920 153 F CB 0.509 39.636 39.000 0.211 0.000 1.323 153 F HN -0.146 nan 8.300 nan 0.000 0.457 154 G N 0.310 109.376 108.800 0.442 0.000 2.667 154 G HA2 0.708 4.735 3.960 0.111 0.000 0.310 154 G HA3 0.708 4.735 3.960 0.111 0.000 0.310 154 G C -1.865 173.175 174.900 0.233 0.000 1.259 154 G CA -1.135 44.021 45.100 0.095 0.000 1.019 154 G HN 0.975 nan 8.290 nan 0.000 0.496 155 M N 0.010 119.521 119.600 -0.148 0.000 2.255 155 M HA 0.393 4.940 4.480 0.111 0.000 0.275 155 M C -1.616 174.732 176.300 0.079 0.000 1.050 155 M CA -0.513 54.813 55.300 0.045 0.000 0.978 155 M CB 1.454 34.080 32.600 0.043 0.000 1.761 155 M HN 0.494 nan 8.290 nan 0.000 0.479 156 C N 5.240 124.713 119.300 0.289 0.000 2.388 156 C HA 0.744 5.270 4.460 0.111 0.000 0.362 156 C C -0.300 174.707 174.990 0.029 0.000 1.266 156 C CA -0.534 58.647 59.018 0.271 0.000 2.028 156 C CB 0.106 28.100 27.740 0.424 0.000 2.440 156 C HN 0.768 nan 8.230 nan 0.000 0.547 157 L N 2.931 124.041 121.223 -0.189 0.000 2.388 157 L HA 0.917 5.323 4.340 0.111 0.000 0.264 157 L C 0.345 176.919 176.870 -0.494 0.000 0.998 157 L CA 0.017 54.723 54.840 -0.223 0.000 0.817 157 L CB 2.110 44.104 42.059 -0.108 0.000 1.338 157 L HN 0.936 nan 8.230 nan 0.000 0.414 158 G N -0.329 108.261 108.800 -0.349 0.000 2.315 158 G HA2 0.182 4.208 3.960 0.111 0.000 0.294 158 G HA3 0.182 4.208 3.960 0.111 0.000 0.294 158 G C -1.763 173.164 174.900 0.044 0.000 1.300 158 G CA -0.836 44.100 45.100 -0.273 0.000 0.843 158 G HN 0.474 nan 8.290 nan 0.000 0.527 159 H N 0.860 120.078 119.070 0.247 0.000 2.690 159 H HA 0.325 4.948 4.556 0.112 0.000 0.314 159 H C -2.076 173.426 175.328 0.289 0.000 1.069 159 H CA -0.789 55.394 56.048 0.224 0.000 1.436 159 H CB 1.259 31.099 29.762 0.131 0.000 1.462 159 H HN 0.084 nan 8.280 nan 0.000 0.511 160 P HA -0.052 nan 4.420 nan 0.000 0.265 160 P C 0.328 177.653 177.300 0.040 0.000 1.193 160 P CA 0.317 63.461 63.100 0.074 0.000 0.765 160 P CB 0.643 32.364 31.700 0.036 0.000 0.823 161 D N 1.340 121.705 120.400 -0.058 0.000 2.720 161 D HA 0.103 4.809 4.640 0.111 0.000 0.285 161 D C -0.536 175.721 176.300 -0.072 0.000 1.359 161 D CA -0.027 53.953 54.000 -0.033 0.000 0.818 161 D CB 0.186 40.984 40.800 -0.003 0.000 1.108 161 D HN 0.427 nan 8.370 nan 0.000 0.474 162 Q N -1.092 118.652 119.800 -0.093 0.000 2.527 162 Q HA 0.405 4.811 4.340 0.111 0.000 0.280 162 Q C -1.643 174.310 176.000 -0.079 0.000 0.977 162 Q CA -1.079 54.669 55.803 -0.091 0.000 0.837 162 Q CB 0.713 29.375 28.738 -0.127 0.000 1.454 162 Q HN -0.127 nan 8.270 nan 0.000 0.387 163 N N 1.629 120.292 118.700 -0.061 0.000 2.790 163 N HA 0.421 5.227 4.740 0.111 0.000 0.256 163 N C -2.683 172.798 175.510 -0.048 0.000 1.409 163 N CA -1.161 51.859 53.050 -0.049 0.000 0.799 163 N CB 1.023 39.491 38.487 -0.032 0.000 1.170 163 N HN 0.517 nan 8.380 nan 0.000 0.507 164 P HA 0.309 nan 4.420 nan 0.000 0.274 164 P C -0.159 177.137 177.300 -0.006 0.000 1.246 164 P CA -0.171 62.911 63.100 -0.031 0.000 0.795 164 P CB 0.431 32.117 31.700 -0.023 0.000 1.006 165 E N 0.532 120.752 120.200 0.034 0.000 2.319 165 E HA 0.344 4.761 4.350 0.111 0.000 0.268 165 E C -0.238 176.453 176.600 0.153 0.000 1.050 165 E CA -0.804 55.646 56.400 0.083 0.000 0.878 165 E CB 0.294 30.038 29.700 0.072 0.000 1.066 165 E HN 0.363 nan 8.360 nan 0.000 0.406 166 V N 3.254 123.208 119.914 0.067 0.000 2.540 166 V HA 0.073 4.259 4.120 0.111 0.000 0.297 166 V C 0.781 176.827 176.094 -0.080 0.000 1.024 166 V CA 0.141 62.435 62.300 -0.011 0.000 1.105 166 V CB 0.621 32.431 31.823 -0.021 0.000 0.938 166 V HN 0.724 nan 8.190 nan 0.000 0.482 167 K N 6.931 127.187 120.400 -0.240 0.000 2.297 167 K HA 0.311 4.698 4.320 0.111 0.000 0.286 167 K C -2.106 174.293 176.600 -0.335 0.000 1.053 167 K CA -1.379 54.572 56.287 -0.560 0.000 0.940 167 K CB 0.991 33.194 32.500 -0.494 0.000 1.019 167 K HN 0.515 nan 8.250 nan 0.000 0.475 168 P HA 0.190 nan 4.420 nan 0.000 0.275 168 P C -0.732 176.535 177.300 -0.056 0.000 1.228 168 P CA -0.353 62.662 63.100 -0.142 0.000 0.786 168 P CB 1.022 32.665 31.700 -0.094 0.000 0.927 169 R N 0.756 121.193 120.500 -0.105 0.000 2.875 169 R HA 0.544 4.951 4.340 0.111 0.000 0.251 169 R C -0.018 175.930 176.300 -0.586 0.000 1.123 169 R CA -1.147 54.786 56.100 -0.278 0.000 1.064 169 R CB 0.175 30.333 30.300 -0.237 0.000 1.205 169 R HN 0.397 nan 8.270 nan 0.000 0.503 170 L N 3.572 124.212 121.223 -0.972 0.000 2.506 170 L HA 0.146 4.552 4.340 0.111 0.000 0.281 170 L C -1.581 174.946 176.870 -0.571 0.000 1.228 170 L CA -1.081 53.133 54.840 -1.043 0.000 0.850 170 L CB 0.215 41.781 42.059 -0.822 0.000 1.110 170 L HN 0.418 nan 8.230 nan 0.000 0.496 171 P HA 0.027 nan 4.420 nan 0.000 0.272 171 P C 0.016 177.051 177.300 -0.441 0.000 1.223 171 P CA -0.323 62.518 63.100 -0.431 0.000 0.784 171 P CB 0.917 32.320 31.700 -0.494 0.000 0.923 172 A N 2.218 124.871 122.820 -0.278 0.000 1.986 172 A HA -0.232 4.155 4.320 0.111 0.000 0.220 172 A C 1.993 179.454 177.584 -0.206 0.000 1.171 172 A CA 1.723 53.640 52.037 -0.199 0.000 0.640 172 A CB -1.704 17.233 19.000 -0.104 0.000 0.811 172 A HN 0.822 nan 8.150 nan 0.000 0.451 173 H N -1.760 117.216 119.070 -0.156 0.000 2.546 173 H HA 0.076 4.700 4.556 0.112 0.000 0.277 173 H C 1.576 176.759 175.328 -0.242 0.000 1.004 173 H CA 1.320 57.263 56.048 -0.175 0.000 1.231 173 H CB -0.417 29.268 29.762 -0.128 0.000 1.382 173 H HN 0.282 nan 8.280 nan 0.000 0.580 174 V N 0.877 120.515 119.914 -0.460 0.000 2.436 174 V HA -0.131 4.056 4.120 0.111 0.000 0.240 174 V C 2.794 178.655 176.094 -0.388 0.000 1.040 174 V CA 0.899 62.975 62.300 -0.374 0.000 1.052 174 V CB -0.021 31.579 31.823 -0.373 0.000 0.707 174 V HN 0.234 nan 8.190 nan 0.000 0.469 175 V N -0.024 119.698 119.914 -0.320 0.000 2.453 175 V HA -0.032 4.155 4.120 0.111 0.000 0.247 175 V C 0.947 176.920 176.094 -0.203 0.000 1.048 175 V CA 0.792 62.968 62.300 -0.207 0.000 1.049 175 V CB -0.119 31.605 31.823 -0.164 0.000 0.672 175 V HN 0.323 nan 8.190 nan 0.000 0.457 176 V N 1.494 121.253 119.914 -0.259 0.000 2.407 176 V HA 0.339 4.526 4.120 0.111 0.000 0.278 176 V C -0.238 175.658 176.094 -0.330 0.000 1.037 176 V CA -0.583 61.610 62.300 -0.179 0.000 0.900 176 V CB 0.692 32.455 31.823 -0.100 0.000 0.983 176 V HN 0.443 nan 8.190 nan 0.000 0.459 177 H N 3.282 122.300 119.070 -0.087 0.000 2.492 177 H HA 0.486 5.108 4.556 0.110 0.000 0.345 177 H C -0.737 174.565 175.328 -0.044 0.000 1.136 177 H CA -0.729 55.263 56.048 -0.094 0.000 1.202 177 H CB 2.392 32.075 29.762 -0.132 0.000 1.524 177 H HN 0.596 nan 8.280 nan 0.000 0.506 178 E N 2.554 122.796 120.200 0.070 0.000 2.092 178 E HA 0.087 4.504 4.350 0.111 0.000 0.271 178 E C 0.310 176.942 176.600 0.053 0.000 0.919 178 E CA -0.460 55.966 56.400 0.044 0.000 0.760 178 E CB 1.222 30.931 29.700 0.015 0.000 1.106 178 E HN 0.619 nan 8.360 nan 0.000 0.408 179 N N 0.345 119.074 118.700 0.049 0.000 2.626 179 N HA -0.277 4.530 4.740 0.111 0.000 0.225 179 N C 0.333 175.873 175.510 0.050 0.000 0.854 179 N CA 2.248 55.323 53.050 0.042 0.000 1.911 179 N CB -0.645 37.860 38.487 0.030 0.000 0.892 179 N HN 0.716 nan 8.380 nan 0.000 0.558 180 Q N -0.692 119.148 119.800 0.066 0.000 2.416 180 Q HA 0.591 4.998 4.340 0.111 0.000 0.281 180 Q C -1.172 174.893 176.000 0.108 0.000 1.067 180 Q CA -0.578 55.271 55.803 0.077 0.000 0.809 180 Q CB 1.116 29.894 28.738 0.067 0.000 1.418 180 Q HN 0.313 nan 8.270 nan 0.000 0.411 181 Y N 1.445 121.709 120.300 -0.061 0.000 2.544 181 Y HA 0.442 5.057 4.550 0.110 0.000 0.330 181 Y C 0.664 176.588 175.900 0.040 0.000 1.136 181 Y CA 1.336 59.341 58.100 -0.159 0.000 1.417 181 Y CB 0.565 38.878 38.460 -0.246 0.000 1.229 181 Y HN 0.955 nan 8.280 nan 0.000 0.532 182 Q N 3.741 123.554 119.800 0.022 0.000 2.257 182 Q HA 0.596 5.002 4.340 0.111 0.000 0.255 182 Q C 0.058 176.076 176.000 0.029 0.000 0.920 182 Q CA -0.356 55.488 55.803 0.067 0.000 0.927 182 Q CB 0.383 29.146 28.738 0.042 0.000 1.229 182 Q HN 0.967 nan 8.270 nan 0.000 0.433 183 E N 1.152 121.426 120.200 0.123 0.000 2.415 183 E HA 0.454 4.870 4.350 0.111 0.000 0.262 183 E C -0.062 176.592 176.600 0.091 0.000 1.038 183 E CA -0.253 56.239 56.400 0.153 0.000 0.921 183 E CB 0.590 30.362 29.700 0.121 0.000 0.950 183 E HN 1.091 nan 8.360 nan 0.000 0.438 184 L N 2.124 123.416 121.223 0.115 0.000 2.410 184 L HA 0.244 4.650 4.340 0.111 0.000 0.273 184 L C 0.032 176.944 176.870 0.069 0.000 1.152 184 L CA -0.123 54.767 54.840 0.083 0.000 0.855 184 L CB 1.211 43.337 42.059 0.111 0.000 1.129 184 L HN 0.657 nan 8.230 nan 0.000 0.463 185 N N 4.401 123.135 118.700 0.056 0.000 2.439 185 N HA 0.171 4.978 4.740 0.111 0.000 0.249 185 N C 0.683 176.233 175.510 0.067 0.000 1.003 185 N CA -0.144 52.940 53.050 0.056 0.000 0.942 185 N CB 0.604 39.120 38.487 0.048 0.000 1.115 185 N HN 0.778 nan 8.380 nan 0.000 0.505 186 L N 1.709 122.973 121.223 0.069 0.000 2.349 186 L HA -0.122 4.284 4.340 0.111 0.000 0.220 186 L C 0.839 177.758 176.870 0.082 0.000 1.130 186 L CA 0.757 55.645 54.840 0.080 0.000 0.791 186 L CB -0.060 42.042 42.059 0.071 0.000 0.918 186 L HN 0.473 nan 8.230 nan 0.000 0.444 187 D N -0.277 120.164 120.400 0.069 0.000 2.269 187 D HA -0.146 4.560 4.640 0.111 0.000 0.208 187 D C 1.711 178.060 176.300 0.083 0.000 0.963 187 D CA 0.863 54.903 54.000 0.067 0.000 0.864 187 D CB -0.033 40.798 40.800 0.050 0.000 0.936 187 D HN 0.292 nan 8.370 nan 0.000 0.505 188 D N 0.027 120.482 120.400 0.091 0.000 2.194 188 D HA -0.048 4.658 4.640 0.111 0.000 0.204 188 D C 2.071 178.436 176.300 0.108 0.000 0.964 188 D CA 0.223 54.282 54.000 0.098 0.000 0.846 188 D CB 0.287 41.139 40.800 0.086 0.000 0.962 188 D HN 0.164 nan 8.370 nan 0.000 0.490 189 I N 1.270 121.921 120.570 0.134 0.000 2.353 189 I HA -0.185 4.051 4.170 0.111 0.000 0.248 189 I C 2.837 179.085 176.117 0.218 0.000 1.119 189 I CA 0.855 62.286 61.300 0.218 0.000 1.417 189 I CB -1.454 36.686 38.000 0.232 0.000 1.078 189 I HN 0.043 nan 8.210 nan 0.000 0.421 190 Q N 0.436 120.324 119.800 0.148 0.000 2.119 190 Q HA -0.136 4.270 4.340 0.111 0.000 0.201 190 Q C 2.390 178.449 176.000 0.098 0.000 0.972 190 Q CA 1.946 57.818 55.803 0.115 0.000 0.847 190 Q CB -1.078 27.710 28.738 0.084 0.000 0.903 190 Q HN 0.525 nan 8.270 nan 0.000 0.433 191 S N -0.678 115.084 115.700 0.102 0.000 2.387 191 S HA -0.048 4.488 4.470 0.111 0.000 0.226 191 S C 1.850 176.507 174.600 0.095 0.000 1.026 191 S CA 0.945 59.196 58.200 0.086 0.000 0.972 191 S CB -0.405 62.847 63.200 0.087 0.000 0.814 191 S HN 0.743 nan 8.310 nan 0.000 0.477 192 Y N 2.671 122.960 120.300 -0.019 0.000 2.242 192 Y HA -0.103 4.512 4.550 0.109 0.000 0.291 192 Y C 1.762 177.648 175.900 -0.024 0.000 1.137 192 Y CA 1.099 59.149 58.100 -0.083 0.000 1.181 192 Y CB -0.533 37.816 38.460 -0.186 0.000 0.989 192 Y HN 0.124 nan 8.280 nan 0.000 0.527 193 D N -0.179 120.204 120.400 -0.029 0.000 2.144 193 D HA -0.182 4.525 4.640 0.111 0.000 0.199 193 D C 2.393 178.669 176.300 -0.039 0.000 0.984 193 D CA 1.809 55.802 54.000 -0.013 0.000 0.834 193 D CB -0.422 40.448 40.800 0.117 0.000 0.955 193 D HN 0.609 nan 8.370 nan 0.000 0.465 194 Q N 0.065 119.855 119.800 -0.016 0.000 2.172 194 Q HA -0.064 4.342 4.340 0.111 0.000 0.200 194 Q C 2.265 178.244 176.000 -0.036 0.000 0.964 194 Q CA 1.665 57.465 55.803 -0.005 0.000 0.855 194 Q CB -1.236 27.511 28.738 0.015 0.000 0.918 194 Q HN 0.282 nan 8.270 nan 0.000 0.444 195 T N 0.820 115.321 114.554 -0.088 0.000 2.857 195 T HA -0.052 4.364 4.350 0.111 0.000 0.266 195 T C 1.951 176.556 174.700 -0.160 0.000 1.048 195 T CA 1.320 63.357 62.100 -0.105 0.000 1.139 195 T CB -0.122 68.691 68.868 -0.092 0.000 0.874 195 T HN 0.426 nan 8.240 nan 0.000 0.455 196 M N 1.259 120.690 119.600 -0.281 0.000 2.254 196 M HA 0.004 4.550 4.480 0.111 0.000 0.265 196 M C 2.967 179.291 176.300 0.040 0.000 1.066 196 M CA 1.153 56.320 55.300 -0.221 0.000 1.123 196 M CB -1.529 30.887 32.600 -0.308 0.000 1.388 196 M HN 0.444 nan 8.290 nan 0.000 0.425 197 Q N 0.058 119.895 119.800 0.062 0.000 2.167 197 Q HA 0.069 4.476 4.340 0.111 0.000 0.202 197 Q C 2.254 178.309 176.000 0.092 0.000 0.970 197 Q CA 1.862 57.739 55.803 0.123 0.000 0.855 197 Q CB -1.162 27.621 28.738 0.075 0.000 0.911 197 Q HN 0.636 nan 8.270 nan 0.000 0.438 198 A N -0.874 121.970 122.820 0.040 0.000 1.930 198 A HA -0.015 4.372 4.320 0.111 0.000 0.217 198 A C 2.149 179.737 177.584 0.007 0.000 1.175 198 A CA 1.538 53.587 52.037 0.020 0.000 0.627 198 A CB -0.604 18.401 19.000 0.007 0.000 0.815 198 A HN 0.786 nan 8.150 nan 0.000 0.443 199 Y N -0.734 119.479 120.300 -0.145 0.000 2.163 199 Y HA -0.065 4.551 4.550 0.110 0.000 0.288 199 Y C 0.780 176.554 175.900 -0.209 0.000 1.136 199 Y CA 0.850 58.802 58.100 -0.246 0.000 1.147 199 Y CB -0.336 37.861 38.460 -0.439 0.000 0.987 199 Y HN 0.311 nan 8.280 nan 0.000 0.509 211 T N 1.783 116.359 114.554 0.037 0.000 2.788 211 T HA 0.324 4.741 4.350 0.111 0.000 0.287 211 T C 1.126 175.895 174.700 0.114 0.000 1.007 211 T CA -0.068 62.086 62.100 0.090 0.000 1.005 211 T CB 0.478 69.403 68.868 0.094 0.000 1.012 211 T HN 0.848 nan 8.240 nan 0.000 0.530 212 W N 1.338 122.652 121.300 0.022 0.000 2.333 212 W HA -0.183 4.543 4.660 0.109 0.000 0.316 212 W C 2.704 179.263 176.519 0.066 0.000 1.215 212 W CA 2.795 60.169 57.345 0.047 0.000 1.278 212 W CB -0.791 28.676 29.460 0.012 0.000 1.154 212 W HN 0.866 nan 8.180 nan 0.000 0.486 213 S N -0.031 115.686 115.700 0.029 0.000 2.399 213 S HA -0.242 4.294 4.470 0.111 0.000 0.231 213 S C 1.982 176.453 174.600 -0.215 0.000 1.022 213 S CA 1.999 60.070 58.200 -0.215 0.000 0.983 213 S CB -1.282 61.979 63.200 0.101 0.000 0.803 213 S HN 0.532 nan 8.310 nan 0.000 0.480 214 Q N 0.677 120.416 119.800 -0.102 0.000 2.172 214 Q HA 0.118 4.525 4.340 0.111 0.000 0.200 214 Q C 2.201 178.128 176.000 -0.122 0.000 0.964 214 Q CA 1.877 57.630 55.803 -0.084 0.000 0.855 214 Q CB -1.802 26.917 28.738 -0.032 0.000 0.918 214 Q HN 1.021 nan 8.270 nan 0.000 0.444 215 E N 0.371 120.476 120.200 -0.157 0.000 2.028 215 E HA -0.005 4.412 4.350 0.111 0.000 0.190 215 E C 2.462 178.935 176.600 -0.212 0.000 0.984 215 E CA 2.096 58.403 56.400 -0.155 0.000 0.800 215 E CB -1.139 28.488 29.700 -0.122 0.000 0.758 215 E HN 1.091 nan 8.360 nan 0.000 0.448 216 V N -0.012 119.669 119.914 -0.388 0.000 2.427 216 V HA -0.183 4.004 4.120 0.111 0.000 0.248 216 V C 2.758 178.697 176.094 -0.258 0.000 1.051 216 V CA 2.577 64.649 62.300 -0.380 0.000 1.048 216 V CB -1.155 30.276 31.823 -0.653 0.000 0.666 216 V HN 0.634 nan 8.190 nan 0.000 0.456 217 T N -1.935 112.466 114.554 -0.254 0.000 3.023 217 T HA 0.130 4.546 4.350 0.111 0.000 0.266 217 T C 1.965 176.605 174.700 -0.100 0.000 1.093 217 T CA 1.174 63.183 62.100 -0.152 0.000 1.129 217 T CB -0.537 68.255 68.868 -0.127 0.000 0.899 217 T HN 0.644 nan 8.240 nan 0.000 0.491 218 G N 1.336 110.075 108.800 -0.102 0.000 2.421 218 G HA2 0.047 4.074 3.960 0.111 0.000 0.217 218 G HA3 0.047 4.074 3.960 0.111 0.000 0.217 218 G C 1.910 176.776 174.900 -0.056 0.000 1.143 218 G CA 1.000 46.060 45.100 -0.068 0.000 0.784 218 G HN 0.768 nan 8.290 nan 0.000 0.541 219 K N 0.857 121.217 120.400 -0.067 0.000 2.057 219 K HA 0.267 4.653 4.320 0.111 0.000 0.206 219 K C 2.286 178.864 176.600 -0.036 0.000 1.050 219 K CA 1.159 57.419 56.287 -0.045 0.000 0.935 219 K CB -0.742 31.729 32.500 -0.049 0.000 0.715 219 K HN 0.359 nan 8.250 nan 0.000 0.439 220 L N -0.032 121.162 121.223 -0.048 0.000 2.478 220 L HA 0.109 4.515 4.340 0.111 0.000 0.223 220 L C 2.904 179.757 176.870 -0.029 0.000 1.140 220 L CA 0.621 55.439 54.840 -0.036 0.000 0.842 220 L CB -0.201 41.832 42.059 -0.043 0.000 0.953 220 L HN 0.413 nan 8.230 nan 0.000 0.452 221 A N 0.273 123.074 122.820 -0.032 0.000 2.066 221 A HA 0.144 4.531 4.320 0.111 0.000 0.218 221 A C 1.487 179.062 177.584 -0.016 0.000 1.157 221 A CA 1.103 53.126 52.037 -0.024 0.000 0.670 221 A CB -0.534 18.451 19.000 -0.026 0.000 0.804 221 A HN 0.378 nan 8.150 nan 0.000 0.453 222 G N -0.862 107.930 108.800 -0.014 0.000 2.606 222 G HA2 0.491 4.518 3.960 0.111 0.000 0.262 222 G HA3 0.491 4.518 3.960 0.111 0.000 0.262 222 G C -0.573 174.325 174.900 -0.004 0.000 1.394 222 G CA -0.640 44.456 45.100 -0.007 0.000 1.044 222 G HN 0.391 nan 8.290 nan 0.000 0.553 223 E N -0.292 119.909 120.200 0.002 0.000 2.331 223 E HA 0.372 4.789 4.350 0.111 0.000 0.272 223 E C -0.729 175.874 176.600 0.005 0.000 1.036 223 E CA 0.007 56.409 56.400 0.004 0.000 0.864 223 E CB 1.315 31.023 29.700 0.013 0.000 1.035 223 E HN 0.141 nan 8.360 nan 0.000 0.408 224 S N 2.801 118.499 115.700 -0.003 0.000 2.505 224 S HA 0.185 4.721 4.470 0.111 0.000 0.280 224 S C -0.534 174.048 174.600 -0.030 0.000 1.197 224 S CA -0.629 57.567 58.200 -0.007 0.000 1.138 224 S CB 0.276 63.470 63.200 -0.011 0.000 1.010 224 S HN 0.478 nan 8.310 nan 0.000 0.480 225 R N 1.766 122.255 120.500 -0.019 0.000 3.022 225 R HA -0.131 4.276 4.340 0.111 0.000 0.248 225 R C -1.927 174.226 176.300 -0.245 0.000 0.874 225 R CA 0.265 56.298 56.100 -0.111 0.000 0.626 225 R CB -1.214 28.985 30.300 -0.170 0.000 1.255 225 R HN 0.483 nan 8.270 nan 0.000 0.496 226 P HA -0.212 nan 4.420 nan 0.000 0.223 226 P C 0.902 178.177 177.300 -0.043 0.000 1.144 226 P CA 1.487 64.562 63.100 -0.041 0.000 0.783 226 P CB -0.138 31.578 31.700 0.027 0.000 0.771 227 H N -1.571 117.518 119.070 0.031 0.000 2.555 227 H HA 0.093 4.681 4.556 0.053 0.000 0.269 227 H C 1.735 177.116 175.328 0.088 0.000 0.988 227 H CA -0.116 55.959 56.048 0.044 0.000 1.178 227 H CB -0.500 29.276 29.762 0.023 0.000 1.373 227 H HN 0.040 nan 8.280 nan 0.000 0.588 228 I N 1.088 121.475 120.570 -0.304 0.000 2.179 228 I HA -0.235 4.002 4.170 0.111 0.000 0.242 228 I C 2.510 178.673 176.117 0.077 0.000 1.088 228 I CA 0.678 61.935 61.300 -0.072 0.000 1.357 228 I CB -0.808 37.111 38.000 -0.135 0.000 1.051 228 I HN 0.271 nan 8.210 nan 0.000 0.409 229 L N 1.604 122.840 121.223 0.022 0.000 2.027 229 L HA -0.061 4.345 4.340 0.111 0.000 0.206 229 L C -0.555 176.333 176.870 0.030 0.000 1.074 229 L CA 2.157 57.009 54.840 0.021 0.000 0.745 229 L CB -1.816 40.244 42.059 0.001 0.000 0.898 229 L HN 0.057 nan 8.230 nan 0.000 0.433 230 P HA -0.199 nan 4.420 nan 0.000 0.218 230 P C 1.151 178.498 177.300 0.079 0.000 1.149 230 P CA 1.263 64.397 63.100 0.057 0.000 0.817 230 P CB -0.218 31.530 31.700 0.079 0.000 0.785 231 Y N 0.495 120.817 120.300 0.036 0.000 2.114 231 Y HA -0.172 4.485 4.550 0.179 0.000 0.284 231 Y C 1.969 177.883 175.900 0.024 0.000 1.143 231 Y CA 1.473 59.598 58.100 0.043 0.000 1.135 231 Y CB -1.191 37.317 38.460 0.081 0.000 0.980 231 Y HN -0.218 nan 8.280 nan 0.000 0.499 232 L N 0.432 121.502 121.223 -0.254 0.000 2.042 232 L HA -0.282 4.125 4.340 0.111 0.000 0.210 232 L C 2.119 178.848 176.870 -0.234 0.000 1.076 232 L CA 2.064 56.718 54.840 -0.311 0.000 0.749 232 L CB -0.758 41.245 42.059 -0.093 0.000 0.893 232 L HN 0.361 nan 8.230 nan 0.000 0.432 233 N N -0.539 118.079 118.700 -0.137 0.000 2.223 233 N HA -0.183 4.623 4.740 0.111 0.000 0.185 233 N C 1.951 177.394 175.510 -0.112 0.000 1.016 233 N CA 1.307 54.293 53.050 -0.106 0.000 0.863 233 N CB -0.071 38.377 38.487 -0.065 0.000 0.983 233 N HN 0.350 nan 8.380 nan 0.000 0.429 234 S N 0.535 116.162 115.700 -0.122 0.000 2.447 234 S HA 0.016 4.552 4.470 0.111 0.000 0.233 234 S C 1.441 175.966 174.600 -0.126 0.000 1.006 234 S CA 0.763 58.906 58.200 -0.095 0.000 0.957 234 S CB 0.131 63.305 63.200 -0.043 0.000 0.773 234 S HN 0.093 nan 8.310 nan 0.000 0.507 235 K N 0.768 121.041 120.400 -0.211 0.000 2.374 235 K HA 0.321 4.708 4.320 0.111 0.000 0.196 235 K C 1.278 177.807 176.600 -0.119 0.000 1.023 235 K CA 0.525 56.704 56.287 -0.179 0.000 1.103 235 K CB -0.194 32.138 32.500 -0.280 0.000 0.848 235 K HN 0.575 nan 8.250 nan 0.000 0.528 236 G N 1.464 110.193 108.800 -0.118 0.000 2.136 236 G HA2 -0.241 3.785 3.960 0.111 0.000 0.242 236 G HA3 -0.241 3.785 3.960 0.111 0.000 0.242 236 G C -0.097 174.735 174.900 -0.113 0.000 0.989 236 G CA 0.001 45.040 45.100 -0.101 0.000 0.682 236 G HN 0.211 nan 8.290 nan 0.000 0.522 237 L N -0.744 120.406 121.223 -0.121 0.000 2.334 237 L HA 0.708 5.114 4.340 0.111 0.000 0.270 237 L C 1.500 178.308 176.870 -0.103 0.000 1.018 237 L CA -0.540 54.235 54.840 -0.108 0.000 0.811 237 L CB 1.706 43.719 42.059 -0.077 0.000 1.271 237 L HN 1.172 nan 8.230 nan 0.000 0.443 238 A N 1.413 124.179 122.820 -0.091 0.000 2.560 238 A HA -0.226 4.160 4.320 0.111 0.000 0.299 238 A C 1.096 178.627 177.584 -0.087 0.000 1.484 238 A CA 1.289 53.284 52.037 -0.070 0.000 0.749 238 A CB -1.502 17.479 19.000 -0.032 0.000 1.072 238 A HN 0.876 nan 8.150 nan 0.000 0.426 239 K N -0.820 119.499 120.400 -0.135 0.000 2.356 239 K HA 0.072 4.458 4.320 0.111 0.000 0.195 239 K C 0.987 177.502 176.600 -0.142 0.000 1.037 239 K CA 1.205 57.409 56.287 -0.137 0.000 1.014 239 K CB 0.218 32.620 32.500 -0.163 0.000 0.815 239 K HN 0.947 nan 8.250 nan 0.000 0.507 240 R N 0.000 120.401 120.500 -0.165 0.000 2.786 240 R HA 0.000 4.407 4.340 0.111 0.000 0.208 240 R CA 0.000 56.026 56.100 -0.124 0.000 0.921 240 R CB 0.000 30.173 30.300 -0.212 0.000 0.687 240 R HN 0.000 nan 8.270 nan 0.000 0.535