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 2bkj_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 0.009 0.000 1.280 2 N CA 0.000 53.054 53.050 0.007 0.000 0.885 2 N CB 0.000 38.491 38.487 0.006 0.000 1.341 3 N N -0.689 118.017 118.700 0.010 0.000 2.244 3 N HA -0.123 4.664 4.740 0.078 0.000 0.183 3 N C 1.323 176.842 175.510 0.015 0.000 1.016 3 N CA 2.247 55.305 53.050 0.013 0.000 0.866 3 N CB -1.094 37.401 38.487 0.014 0.000 0.980 3 N HN 0.656 nan 8.380 nan 0.000 0.430 4 T N 0.474 115.035 114.554 0.013 0.000 2.674 4 T HA 0.014 4.411 4.350 0.078 0.000 0.265 4 T C 1.991 176.699 174.700 0.013 0.000 1.039 4 T CA 1.238 63.346 62.100 0.013 0.000 1.150 4 T CB -0.256 68.618 68.868 0.010 0.000 0.864 4 T HN 0.539 nan 8.240 nan 0.000 0.427 5 I N 1.464 122.039 120.570 0.010 0.000 2.315 5 I HA -0.109 4.108 4.170 0.078 0.000 0.248 5 I C 3.211 179.335 176.117 0.013 0.000 1.117 5 I CA 1.514 62.819 61.300 0.008 0.000 1.404 5 I CB -0.707 37.296 38.000 0.004 0.000 1.071 5 I HN 0.359 nan 8.210 nan 0.000 0.419 6 E N 0.853 121.062 120.200 0.014 0.000 2.077 6 E HA -0.212 4.185 4.350 0.078 0.000 0.193 6 E C 2.158 178.773 176.600 0.026 0.000 0.989 6 E CA 2.060 58.470 56.400 0.017 0.000 0.800 6 E CB -1.332 28.378 29.700 0.015 0.000 0.746 6 E HN 0.489 nan 8.360 nan 0.000 0.452 7 T N 0.501 115.072 114.554 0.028 0.000 2.737 7 T HA -0.025 4.371 4.350 0.078 0.000 0.265 7 T C 2.128 176.859 174.700 0.052 0.000 1.038 7 T CA 1.261 63.385 62.100 0.039 0.000 1.144 7 T CB -0.311 68.578 68.868 0.035 0.000 0.866 7 T HN 0.441 nan 8.240 nan 0.000 0.434 8 I N 0.857 121.450 120.570 0.037 0.000 2.163 8 I HA -0.145 4.071 4.170 0.078 0.000 0.243 8 I C 2.159 178.309 176.117 0.056 0.000 1.085 8 I CA 1.365 62.686 61.300 0.036 0.000 1.347 8 I CB -0.410 37.597 38.000 0.011 0.000 1.044 8 I HN 0.198 nan 8.210 nan 0.000 0.408 9 L N 0.366 121.614 121.223 0.040 0.000 2.376 9 L HA -0.050 4.336 4.340 0.078 0.000 0.219 9 L C 2.423 179.322 176.870 0.047 0.000 1.133 9 L CA 0.585 55.447 54.840 0.037 0.000 0.816 9 L CB -0.489 41.579 42.059 0.016 0.000 0.933 9 L HN 0.206 nan 8.230 nan 0.000 0.449 10 A N -1.468 121.386 122.820 0.055 0.000 2.251 10 A HA -0.071 4.295 4.320 0.078 0.000 0.209 10 A C 0.757 178.373 177.584 0.053 0.000 1.187 10 A CA -0.113 51.950 52.037 0.043 0.000 0.823 10 A CB -0.806 18.216 19.000 0.036 0.000 0.846 10 A HN 0.439 nan 8.150 nan 0.000 0.486 11 H N 2.063 121.139 119.070 0.009 0.000 2.871 11 H HA 0.380 4.981 4.556 0.075 0.000 0.355 11 H C 0.327 175.663 175.328 0.013 0.000 1.092 11 H CA 0.783 56.841 56.048 0.016 0.000 1.420 11 H CB 0.334 30.109 29.762 0.022 0.000 1.400 11 H HN 0.462 nan 8.280 nan 0.000 0.604 12 R N 2.609 122.514 120.500 -0.991 0.000 2.633 12 R HA 0.225 4.612 4.340 0.078 0.000 0.256 12 R C -1.528 174.426 176.300 -0.577 0.000 1.131 12 R CA -0.769 54.900 56.100 -0.719 0.000 0.994 12 R CB 0.256 30.397 30.300 -0.264 0.000 1.261 12 R HN 0.557 nan 8.270 nan 0.000 0.446 13 S N 3.345 118.839 115.700 -0.343 0.000 2.537 13 S HA 0.221 4.738 4.470 0.078 0.000 0.286 13 S C 0.467 174.998 174.600 -0.115 0.000 1.299 13 S CA -0.241 57.914 58.200 -0.075 0.000 1.067 13 S CB 0.159 63.380 63.200 0.035 0.000 0.864 13 S HN 0.327 nan 8.310 nan 0.000 0.494 14 I N 3.951 124.462 120.570 -0.099 0.000 2.339 14 I HA 0.324 4.541 4.170 0.078 0.000 0.290 14 I C 1.001 176.844 176.117 -0.456 0.000 0.994 14 I CA -0.084 61.065 61.300 -0.252 0.000 1.191 14 I CB 1.225 39.100 38.000 -0.208 0.000 1.343 14 I HN 0.691 nan 8.210 nan 0.000 0.458 15 R N 3.976 124.133 120.500 -0.572 0.000 2.543 15 R HA 0.256 4.642 4.340 0.078 0.000 0.323 15 R C 0.136 176.079 176.300 -0.594 0.000 1.002 15 R CA -0.169 55.468 56.100 -0.772 0.000 1.106 15 R CB 0.841 30.592 30.300 -0.914 0.000 1.280 15 R HN 0.414 nan 8.270 nan 0.000 0.549 16 K N 0.975 120.933 120.400 -0.737 0.000 2.565 16 K HA 0.345 4.711 4.320 0.078 0.000 0.249 16 K C -1.580 174.662 176.600 -0.598 0.000 0.958 16 K CA -0.420 55.607 56.287 -0.433 0.000 0.806 16 K CB 1.049 33.428 32.500 -0.201 0.000 1.194 16 K HN -0.198 nan 8.250 nan 0.000 0.434 17 F N 0.539 120.531 119.950 0.070 0.000 2.598 17 F HA 0.417 4.987 4.527 0.073 0.000 0.327 17 F C 1.003 176.849 175.800 0.077 0.000 1.057 17 F CA -0.700 57.346 58.000 0.078 0.000 0.957 17 F CB 1.835 40.888 39.000 0.089 0.000 1.278 17 F HN 0.469 nan 8.300 nan 0.000 0.484 18 T N -1.793 112.940 114.554 0.299 0.000 2.849 18 T HA 0.593 4.989 4.350 0.078 0.000 0.276 18 T C 0.754 175.560 174.700 0.178 0.000 0.971 18 T CA -0.190 62.020 62.100 0.183 0.000 0.949 18 T CB 1.375 70.325 68.868 0.136 0.000 1.093 18 T HN 0.704 nan 8.240 nan 0.000 0.545 19 A N 0.106 122.994 122.820 0.113 0.000 2.251 19 A HA 0.433 4.799 4.320 0.078 0.000 0.209 19 A C 0.913 178.548 177.584 0.085 0.000 1.187 19 A CA -0.299 51.792 52.037 0.090 0.000 0.823 19 A CB -0.576 18.460 19.000 0.059 0.000 0.846 19 A HN 0.686 nan 8.150 nan 0.000 0.486 20 V N 3.561 123.532 119.914 0.096 0.000 2.493 20 V HA 0.106 4.272 4.120 0.078 0.000 0.292 20 V C -1.666 174.541 176.094 0.189 0.000 1.016 20 V CA -1.077 61.269 62.300 0.077 0.000 1.097 20 V CB 0.145 31.917 31.823 -0.084 0.000 0.947 20 V HN 0.408 nan 8.190 nan 0.000 0.479 21 P HA 0.322 nan 4.420 nan 0.000 0.274 21 P C -0.481 176.911 177.300 0.153 0.000 1.246 21 P CA -0.423 62.743 63.100 0.110 0.000 0.795 21 P CB 1.224 32.960 31.700 0.060 0.000 1.006 22 I N 0.933 121.549 120.570 0.077 0.000 2.365 22 I HA 0.134 4.350 4.170 0.078 0.000 0.291 22 I C 1.474 177.618 176.117 0.045 0.000 1.004 22 I CA -0.446 60.884 61.300 0.051 0.000 1.311 22 I CB 1.278 39.260 38.000 -0.030 0.000 1.401 22 I HN 0.396 nan 8.210 nan 0.000 0.491 23 T N 0.702 115.289 114.554 0.055 0.000 2.856 23 T HA 0.035 4.432 4.350 0.078 0.000 0.306 23 T C 0.836 175.548 174.700 0.019 0.000 1.062 23 T CA -0.572 61.550 62.100 0.037 0.000 1.083 23 T CB 0.928 69.820 68.868 0.041 0.000 0.984 23 T HN 0.490 nan 8.240 nan 0.000 0.542 24 D N 1.475 121.883 120.400 0.014 0.000 2.144 24 D HA -0.039 4.648 4.640 0.078 0.000 0.199 24 D C 2.499 178.803 176.300 0.005 0.000 0.984 24 D CA 1.826 55.830 54.000 0.006 0.000 0.834 24 D CB -0.626 40.177 40.800 0.005 0.000 0.955 24 D HN 0.932 nan 8.370 nan 0.000 0.465 25 E N 1.122 121.328 120.200 0.010 0.000 2.072 25 E HA -0.204 4.193 4.350 0.078 0.000 0.191 25 E C 1.977 178.582 176.600 0.010 0.000 0.985 25 E CA 1.202 57.608 56.400 0.010 0.000 0.801 25 E CB -0.889 28.819 29.700 0.014 0.000 0.750 25 E HN 0.420 nan 8.360 nan 0.000 0.452 26 Q N -0.902 118.905 119.800 0.013 0.000 2.084 26 Q HA -0.116 4.271 4.340 0.078 0.000 0.202 26 Q C 2.544 178.544 176.000 -0.001 0.000 0.978 26 Q CA 1.513 57.322 55.803 0.009 0.000 0.844 26 Q CB -0.108 28.637 28.738 0.012 0.000 0.898 26 Q HN 0.490 nan 8.270 nan 0.000 0.426 27 R N 0.505 121.002 120.500 -0.005 0.000 2.073 27 R HA -0.218 4.168 4.340 0.078 0.000 0.234 27 R C 2.562 178.855 176.300 -0.011 0.000 1.134 27 R CA 1.879 57.972 56.100 -0.013 0.000 0.952 27 R CB -0.270 30.020 30.300 -0.016 0.000 0.850 27 R HN 0.308 nan 8.270 nan 0.000 0.433 28 Q N -0.278 119.518 119.800 -0.007 0.000 2.124 28 Q HA -0.131 4.256 4.340 0.078 0.000 0.202 28 Q C 2.023 178.022 176.000 -0.002 0.000 0.977 28 Q CA 2.113 57.912 55.803 -0.007 0.000 0.850 28 Q CB -1.240 27.495 28.738 -0.004 0.000 0.901 28 Q HN 0.541 nan 8.270 nan 0.000 0.429 29 T N 0.640 115.196 114.554 0.002 0.000 2.857 29 T HA 0.028 4.425 4.350 0.078 0.000 0.266 29 T C 1.978 176.683 174.700 0.009 0.000 1.048 29 T CA 1.121 63.225 62.100 0.007 0.000 1.139 29 T CB -0.239 68.634 68.868 0.009 0.000 0.874 29 T HN 0.556 nan 8.240 nan 0.000 0.455 30 I N 0.828 121.402 120.570 0.007 0.000 2.226 30 I HA -0.136 4.080 4.170 0.078 0.000 0.245 30 I C 2.126 178.257 176.117 0.022 0.000 1.100 30 I CA 0.903 62.211 61.300 0.014 0.000 1.374 30 I CB -0.300 37.703 38.000 0.005 0.000 1.057 30 I HN 0.189 nan 8.210 nan 0.000 0.413 31 I N 0.331 120.906 120.570 0.008 0.000 2.252 31 I HA -0.230 3.987 4.170 0.078 0.000 0.245 31 I C 2.593 178.719 176.117 0.014 0.000 1.102 31 I CA 1.442 62.745 61.300 0.005 0.000 1.385 31 I CB -1.322 36.666 38.000 -0.019 0.000 1.064 31 I HN 0.333 nan 8.210 nan 0.000 0.414 32 Q N 0.613 120.419 119.800 0.010 0.000 2.170 32 Q HA -0.092 4.295 4.340 0.078 0.000 0.203 32 Q C 2.395 178.407 176.000 0.020 0.000 0.976 32 Q CA 1.676 57.486 55.803 0.012 0.000 0.858 32 Q CB -0.458 28.285 28.738 0.008 0.000 0.907 32 Q HN 0.536 nan 8.270 nan 0.000 0.433 33 A N 0.642 123.477 122.820 0.025 0.000 1.902 33 A HA -0.065 4.301 4.320 0.078 0.000 0.217 33 A C 2.356 179.965 177.584 0.042 0.000 1.181 33 A CA 1.733 53.788 52.037 0.030 0.000 0.623 33 A CB -1.012 18.006 19.000 0.029 0.000 0.818 33 A HN 0.442 nan 8.150 nan 0.000 0.443 34 G N -0.221 108.614 108.800 0.059 0.000 2.418 34 G HA2 -0.142 3.864 3.960 0.078 0.000 0.217 34 G HA3 -0.142 3.864 3.960 0.078 0.000 0.217 34 G C 1.524 176.467 174.900 0.072 0.000 1.158 34 G CA 0.987 46.141 45.100 0.090 0.000 0.771 34 G HN 0.431 nan 8.290 nan 0.000 0.545 35 L N 0.672 121.924 121.223 0.048 0.000 2.141 35 L HA 0.006 4.392 4.340 0.078 0.000 0.209 35 L C 3.181 180.069 176.870 0.030 0.000 1.094 35 L CA 0.759 55.620 54.840 0.034 0.000 0.763 35 L CB -0.265 41.804 42.059 0.017 0.000 0.908 35 L HN 0.298 nan 8.230 nan 0.000 0.437 36 A N 0.174 123.011 122.820 0.028 0.000 2.239 36 A HA 0.225 4.592 4.320 0.078 0.000 0.209 36 A C 1.314 178.914 177.584 0.026 0.000 1.171 36 A CA 0.632 52.684 52.037 0.024 0.000 0.768 36 A CB -0.563 18.450 19.000 0.020 0.000 0.790 36 A HN 0.304 nan 8.150 nan 0.000 0.478 37 A N -0.056 122.785 122.820 0.034 0.000 2.386 37 A HA 0.509 4.876 4.320 0.078 0.000 0.248 37 A C 0.768 178.371 177.584 0.031 0.000 1.082 37 A CA -0.147 51.910 52.037 0.034 0.000 0.789 37 A CB 0.020 19.048 19.000 0.046 0.000 1.025 37 A HN 0.335 nan 8.150 nan 0.000 0.490 38 S N 0.267 115.983 115.700 0.027 0.000 2.573 38 S HA 0.353 4.869 4.470 0.078 0.000 0.277 38 S C 0.416 175.035 174.600 0.031 0.000 1.346 38 S CA 0.186 58.402 58.200 0.025 0.000 1.034 38 S CB 0.613 63.825 63.200 0.021 0.000 0.879 38 S HN 0.921 nan 8.310 nan 0.000 0.528 39 S N 1.567 117.285 115.700 0.031 0.000 2.614 39 S HA 0.389 4.905 4.470 0.078 0.000 0.288 39 S C -0.530 174.092 174.600 0.035 0.000 1.137 39 S CA -0.784 57.438 58.200 0.036 0.000 0.992 39 S CB 0.876 64.099 63.200 0.037 0.000 1.026 39 S HN 0.581 nan 8.310 nan 0.000 0.486 40 S N 3.593 119.316 115.700 0.038 0.000 2.555 40 S HA 0.120 4.636 4.470 0.078 0.000 0.293 40 S C 0.866 175.490 174.600 0.040 0.000 1.248 40 S CA 0.276 58.498 58.200 0.037 0.000 1.096 40 S CB 0.181 63.407 63.200 0.043 0.000 0.881 40 S HN 1.092 nan 8.310 nan 0.000 0.498 41 S N 2.428 118.148 115.700 0.032 0.000 3.402 41 S HA -0.255 4.262 4.470 0.078 0.000 0.329 41 S C 0.761 175.387 174.600 0.043 0.000 1.194 41 S CA 0.896 59.115 58.200 0.032 0.000 0.951 41 S CB -1.503 61.716 63.200 0.031 0.000 0.975 41 S HN 1.043 nan 8.310 nan 0.000 0.574 42 M N -1.723 117.902 119.600 0.042 0.000 2.503 42 M HA -0.223 4.303 4.480 0.078 0.000 0.199 42 M C 0.531 176.873 176.300 0.071 0.000 0.466 42 M CA 0.989 56.317 55.300 0.046 0.000 0.510 42 M CB -1.635 30.987 32.600 0.037 0.000 1.858 42 M HN 0.547 nan 8.290 nan 0.000 0.799 43 L N -0.396 120.879 121.223 0.087 0.000 2.141 43 L HA -0.093 4.293 4.340 0.078 0.000 0.209 43 L C 1.106 178.094 176.870 0.197 0.000 1.094 43 L CA 1.017 55.947 54.840 0.151 0.000 0.763 43 L CB -0.322 41.798 42.059 0.102 0.000 0.908 43 L HN 0.603 nan 8.230 nan 0.000 0.437 44 Q N -0.223 119.632 119.800 0.093 0.000 2.448 44 Q HA -0.156 4.230 4.340 0.078 0.000 0.357 44 Q C 0.465 176.496 176.000 0.052 0.000 1.443 44 Q CA 0.418 56.254 55.803 0.054 0.000 0.996 44 Q CB -1.217 27.538 28.738 0.029 0.000 1.180 44 Q HN 0.488 nan 8.270 nan 0.000 0.338 45 V N -2.586 117.315 119.914 -0.021 0.000 3.342 45 V HA 0.299 4.465 4.120 0.078 0.000 0.322 45 V C 0.472 176.472 176.094 -0.156 0.000 1.370 45 V CA -0.157 62.036 62.300 -0.178 0.000 1.170 45 V CB 0.836 32.338 31.823 -0.535 0.000 1.101 45 V HN 0.218 nan 8.190 nan 0.000 0.442 46 V N 0.587 120.467 119.914 -0.056 0.000 2.435 46 V HA 0.625 4.792 4.120 0.078 0.000 0.290 46 V C 0.186 176.252 176.094 -0.046 0.000 1.030 46 V CA 0.013 62.300 62.300 -0.022 0.000 0.881 46 V CB 1.484 33.346 31.823 0.064 0.000 0.983 46 V HN 0.427 nan 8.190 nan 0.000 0.445 47 S N 4.415 120.069 115.700 -0.076 0.000 2.513 47 S HA 0.739 5.255 4.470 0.078 0.000 0.299 47 S C -0.634 173.838 174.600 -0.214 0.000 1.087 47 S CA -0.464 57.665 58.200 -0.119 0.000 1.012 47 S CB 1.416 64.558 63.200 -0.098 0.000 1.044 47 S HN 0.542 nan 8.310 nan 0.000 0.485 48 I N 2.575 122.981 120.570 -0.274 0.000 2.406 48 I HA 0.418 4.635 4.170 0.078 0.000 0.290 48 I C -0.930 175.002 176.117 -0.308 0.000 0.999 48 I CA -0.851 60.177 61.300 -0.453 0.000 1.124 48 I CB 1.845 39.517 38.000 -0.547 0.000 1.289 48 I HN 0.218 nan 8.210 nan 0.000 0.441 49 V N 6.742 126.474 119.914 -0.303 0.000 2.328 49 V HA 0.339 4.505 4.120 0.078 0.000 0.278 49 V C 0.315 176.298 176.094 -0.185 0.000 1.021 49 V CA -0.652 61.537 62.300 -0.185 0.000 0.838 49 V CB 1.247 32.999 31.823 -0.117 0.000 0.999 49 V HN 0.669 nan 8.190 nan 0.000 0.447 50 R N 4.272 124.689 120.500 -0.138 0.000 2.216 50 R HA 0.471 4.858 4.340 0.078 0.000 0.332 50 R C -1.118 175.167 176.300 -0.025 0.000 1.056 50 R CA -0.335 55.706 56.100 -0.099 0.000 0.901 50 R CB 1.115 31.363 30.300 -0.086 0.000 1.039 50 R HN 0.530 nan 8.270 nan 0.000 0.456 51 V N 5.604 125.540 119.914 0.037 0.000 2.304 51 V HA 0.103 4.270 4.120 0.078 0.000 0.269 51 V C 1.198 177.339 176.094 0.077 0.000 1.036 51 V CA -0.275 62.080 62.300 0.090 0.000 0.840 51 V CB 0.910 32.855 31.823 0.202 0.000 1.036 51 V HN 0.995 nan 8.190 nan 0.000 0.466 52 T N -0.392 114.186 114.554 0.039 0.000 3.015 52 T HA 0.062 4.459 4.350 0.078 0.000 0.250 52 T C 0.546 175.258 174.700 0.020 0.000 1.057 52 T CA -0.016 62.100 62.100 0.026 0.000 1.066 52 T CB -0.068 68.807 68.868 0.011 0.000 0.959 52 T HN 0.552 nan 8.240 nan 0.000 0.488 53 D N 2.487 122.900 120.400 0.021 0.000 2.382 53 D HA 0.188 4.875 4.640 0.078 0.000 0.259 53 D C 1.565 177.869 176.300 0.006 0.000 1.224 53 D CA 0.383 54.391 54.000 0.013 0.000 0.894 53 D CB 1.046 41.855 40.800 0.016 0.000 1.127 53 D HN 0.282 nan 8.370 nan 0.000 0.487 54 S N 3.231 118.930 115.700 -0.002 0.000 2.399 54 S HA -0.202 4.314 4.470 0.078 0.000 0.231 54 S C 1.502 176.086 174.600 -0.026 0.000 1.022 54 S CA 0.615 58.806 58.200 -0.015 0.000 0.983 54 S CB -0.119 63.073 63.200 -0.013 0.000 0.803 54 S HN 0.524 nan 8.310 nan 0.000 0.480 55 E N 1.744 121.933 120.200 -0.020 0.000 2.107 55 E HA 0.047 4.443 4.350 0.078 0.000 0.191 55 E C 2.042 178.623 176.600 -0.032 0.000 0.982 55 E CA 0.821 57.204 56.400 -0.028 0.000 0.809 55 E CB -0.262 29.427 29.700 -0.018 0.000 0.756 55 E HN 0.648 nan 8.360 nan 0.000 0.459 56 K N 0.463 120.859 120.400 -0.007 0.000 2.148 56 K HA -0.018 4.349 4.320 0.078 0.000 0.204 56 K C 2.156 178.749 176.600 -0.011 0.000 1.050 56 K CA 0.465 56.760 56.287 0.013 0.000 0.942 56 K CB 0.073 32.601 32.500 0.046 0.000 0.724 56 K HN -0.070 nan 8.250 nan 0.000 0.446 57 R N 0.551 121.031 120.500 -0.033 0.000 2.073 57 R HA -0.154 4.233 4.340 0.078 0.000 0.234 57 R C 2.352 178.562 176.300 -0.150 0.000 1.134 57 R CA 1.788 57.830 56.100 -0.096 0.000 0.952 57 R CB -1.484 28.767 30.300 -0.083 0.000 0.850 57 R HN 0.429 nan 8.270 nan 0.000 0.433 58 N N 1.554 120.181 118.700 -0.122 0.000 2.120 58 N HA -0.203 4.583 4.740 0.078 0.000 0.188 58 N C 1.812 177.197 175.510 -0.207 0.000 1.024 58 N CA 1.700 54.662 53.050 -0.147 0.000 0.852 58 N CB -0.417 38.002 38.487 -0.113 0.000 1.003 58 N HN 0.505 nan 8.380 nan 0.000 0.424 59 E N -0.098 119.976 120.200 -0.210 0.000 2.106 59 E HA -0.002 4.394 4.350 0.078 0.000 0.192 59 E C 2.044 178.396 176.600 -0.414 0.000 0.984 59 E CA 0.848 57.020 56.400 -0.380 0.000 0.806 59 E CB -0.114 29.444 29.700 -0.237 0.000 0.750 59 E HN 0.596 nan 8.360 nan 0.000 0.458 60 L N 0.497 121.642 121.223 -0.131 0.000 2.141 60 L HA -0.115 4.271 4.340 0.078 0.000 0.209 60 L C 2.544 179.345 176.870 -0.116 0.000 1.094 60 L CA 0.738 55.580 54.840 0.003 0.000 0.763 60 L CB -0.358 41.712 42.059 0.019 0.000 0.908 60 L HN 0.134 nan 8.230 nan 0.000 0.437 61 A N -0.167 122.514 122.820 -0.232 0.000 1.933 61 A HA -0.257 4.109 4.320 0.078 0.000 0.218 61 A C 2.448 179.921 177.584 -0.184 0.000 1.175 61 A CA 2.089 53.980 52.037 -0.243 0.000 0.628 61 A CB -0.774 18.079 19.000 -0.246 0.000 0.814 61 A HN 0.453 nan 8.150 nan 0.000 0.444 62 Q N -1.560 118.099 119.800 -0.234 0.000 2.083 62 Q HA -0.045 4.342 4.340 0.078 0.000 0.198 62 Q C 1.821 177.754 176.000 -0.111 0.000 0.969 62 Q CA 1.573 57.235 55.803 -0.235 0.000 0.838 62 Q CB -1.011 27.494 28.738 -0.388 0.000 0.900 62 Q HN 0.686 nan 8.270 nan 0.000 0.436 63 F N 0.516 120.442 119.950 -0.039 0.000 2.546 63 F HA 0.299 4.869 4.527 0.072 0.000 0.298 63 F C 2.270 178.071 175.800 0.002 0.000 1.120 63 F CA 0.028 58.018 58.000 -0.018 0.000 1.456 63 F CB -0.361 38.635 39.000 -0.006 0.000 1.088 63 F HN 0.382 nan 8.300 nan 0.000 0.572 64 A N -0.769 122.140 122.820 0.148 0.000 2.308 64 A HA 0.509 4.875 4.320 0.078 0.000 0.217 64 A C 1.735 179.360 177.584 0.069 0.000 1.216 64 A CA 0.637 52.742 52.037 0.114 0.000 0.864 64 A CB -0.668 18.374 19.000 0.070 0.000 0.902 64 A HN 0.495 nan 8.150 nan 0.000 0.499 65 G N 0.032 108.859 108.800 0.045 0.000 2.173 65 G HA2 -0.166 3.841 3.960 0.078 0.000 0.174 65 G HA3 -0.166 3.841 3.960 0.078 0.000 0.174 65 G C -0.040 174.846 174.900 -0.023 0.000 1.025 65 G CA -0.108 45.008 45.100 0.025 0.000 0.706 65 G HN 0.608 nan 8.290 nan 0.000 0.499 66 N N -0.731 117.930 118.700 -0.065 0.000 2.738 66 N HA -0.155 4.631 4.740 0.078 0.000 0.249 66 N C 0.235 175.652 175.510 -0.156 0.000 1.047 66 N CA 1.648 54.635 53.050 -0.104 0.000 0.707 66 N CB -0.844 37.601 38.487 -0.070 0.000 0.937 66 N HN 0.889 nan 8.380 nan 0.000 0.545 67 Q N -0.203 119.449 119.800 -0.247 0.000 2.441 67 Q HA 0.471 4.857 4.340 0.078 0.000 0.234 67 Q C 1.358 176.967 176.000 -0.652 0.000 1.078 67 Q CA 0.154 55.636 55.803 -0.535 0.000 0.907 67 Q CB 0.764 29.154 28.738 -0.580 0.000 1.269 67 Q HN 0.410 nan 8.270 nan 0.000 0.502 68 A N 2.913 125.461 122.820 -0.454 0.000 1.958 68 A HA -0.270 4.097 4.320 0.078 0.000 0.221 68 A C 1.441 178.932 177.584 -0.156 0.000 1.178 68 A CA 1.742 53.642 52.037 -0.229 0.000 0.642 68 A CB -0.775 18.192 19.000 -0.054 0.000 0.816 68 A HN 0.871 nan 8.150 nan 0.000 0.453 69 Y N -1.264 119.086 120.300 0.083 0.000 2.569 69 Y HA 0.039 4.637 4.550 0.079 0.000 0.293 69 Y C 1.877 177.853 175.900 0.128 0.000 1.144 69 Y CA 0.495 58.711 58.100 0.194 0.000 1.321 69 Y CB -1.289 37.344 38.460 0.289 0.000 0.982 69 Y HN 0.024 nan 8.280 nan 0.000 0.558 70 V N 0.932 120.763 119.914 -0.139 0.000 2.427 70 V HA -0.194 3.973 4.120 0.078 0.000 0.248 70 V C 2.601 178.502 176.094 -0.321 0.000 1.051 70 V CA 2.225 64.318 62.300 -0.344 0.000 1.048 70 V CB -1.003 30.470 31.823 -0.583 0.000 0.666 70 V HN 0.650 nan 8.190 nan 0.000 0.456 71 E N 0.090 120.175 120.200 -0.191 0.000 2.140 71 E HA -0.156 4.240 4.350 0.078 0.000 0.191 71 E C 2.223 178.803 176.600 -0.034 0.000 0.973 71 E CA 1.243 57.569 56.400 -0.125 0.000 0.829 71 E CB -0.550 29.084 29.700 -0.110 0.000 0.781 71 E HN 0.802 nan 8.360 nan 0.000 0.466 72 S N -0.099 115.626 115.700 0.042 0.000 2.489 72 S HA 0.501 5.017 4.470 0.078 0.000 0.228 72 S C 1.485 176.148 174.600 0.105 0.000 0.995 72 S CA 0.384 58.651 58.200 0.111 0.000 0.934 72 S CB -0.258 63.057 63.200 0.193 0.000 0.771 72 S HN 0.885 nan 8.310 nan 0.000 0.522 73 A N 1.194 124.025 122.820 0.018 0.000 2.498 73 A HA 0.703 5.070 4.320 0.078 0.000 0.239 73 A C 1.586 179.053 177.584 -0.195 0.000 1.068 73 A CA 0.163 52.007 52.037 -0.321 0.000 0.766 73 A CB -0.203 18.604 19.000 -0.322 0.000 1.003 73 A HN 0.705 nan 8.150 nan 0.000 0.497 74 A N 1.309 123.973 122.820 -0.259 0.000 1.972 74 A HA 0.093 4.460 4.320 0.078 0.000 0.219 74 A C 0.827 178.367 177.584 -0.073 0.000 1.169 74 A CA 1.310 53.283 52.037 -0.107 0.000 0.635 74 A CB -0.112 18.838 19.000 -0.084 0.000 0.810 74 A HN 0.760 nan 8.150 nan 0.000 0.446 75 E N -2.356 117.785 120.200 -0.098 0.000 2.331 75 E HA 0.543 4.940 4.350 0.078 0.000 0.275 75 E C -2.030 174.617 176.600 0.078 0.000 0.895 75 E CA -0.518 55.871 56.400 -0.018 0.000 0.753 75 E CB 1.789 31.461 29.700 -0.046 0.000 1.216 75 E HN 0.147 nan 8.360 nan 0.000 0.434 76 F N 2.930 122.844 119.950 -0.059 0.000 2.612 76 F HA 0.423 4.976 4.527 0.043 0.000 0.332 76 F C -1.509 174.277 175.800 -0.023 0.000 1.167 76 F CA -0.605 57.382 58.000 -0.021 0.000 0.970 76 F CB 0.640 39.638 39.000 -0.003 0.000 1.234 76 F HN 0.277 nan 8.300 nan 0.000 0.453 77 L N 6.464 127.383 121.223 -0.508 0.000 2.317 77 L HA 0.721 5.107 4.340 0.078 0.000 0.281 77 L C -0.879 175.600 176.870 -0.651 0.000 1.024 77 L CA -1.290 53.257 54.840 -0.490 0.000 0.810 77 L CB 1.822 43.670 42.059 -0.352 0.000 1.240 77 L HN 0.249 nan 8.230 nan 0.000 0.427 78 V N 2.711 122.296 119.914 -0.548 0.000 2.378 78 V HA 0.363 4.529 4.120 0.078 0.000 0.288 78 V C -0.433 175.386 176.094 -0.457 0.000 1.016 78 V CA -0.419 61.646 62.300 -0.392 0.000 0.840 78 V CB 1.240 32.935 31.823 -0.213 0.000 0.994 78 V HN 0.363 nan 8.190 nan 0.000 0.431 79 F N 3.489 123.177 119.950 -0.436 0.000 2.420 79 F HA 0.559 5.124 4.527 0.064 0.000 0.352 79 F C 0.584 176.145 175.800 -0.399 0.000 1.108 79 F CA -0.173 57.531 58.000 -0.492 0.000 1.162 79 F CB 0.931 39.415 39.000 -0.860 0.000 1.118 79 F HN 0.410 nan 8.300 nan 0.000 0.510 80 C N 4.415 123.644 119.300 -0.119 0.000 2.802 80 C HA 0.591 5.097 4.460 0.078 0.000 0.307 80 C C 0.152 175.122 174.990 -0.033 0.000 1.222 80 C CA -1.389 57.593 59.018 -0.061 0.000 1.580 80 C CB 1.520 29.229 27.740 -0.050 0.000 2.119 80 C HN 0.622 nan 8.230 nan 0.000 0.479 81 I N 2.319 122.890 120.570 0.001 0.000 2.529 81 I HA 0.239 4.456 4.170 0.078 0.000 0.284 81 I C -0.275 175.815 176.117 -0.044 0.000 1.082 81 I CA 0.996 62.289 61.300 -0.012 0.000 1.406 81 I CB 0.494 38.538 38.000 0.074 0.000 1.405 81 I HN 0.620 nan 8.210 nan 0.000 0.548 82 D N 5.718 126.020 120.400 -0.163 0.000 2.402 82 D HA 0.216 4.902 4.640 0.078 0.000 0.252 82 D C -0.608 175.583 176.300 -0.182 0.000 1.294 82 D CA -0.298 53.637 54.000 -0.108 0.000 0.948 82 D CB 0.753 41.510 40.800 -0.071 0.000 1.202 82 D HN 0.309 nan 8.370 nan 0.000 0.561 83 Y N 1.651 122.029 120.300 0.130 0.000 2.531 83 Y HA 0.104 4.699 4.550 0.074 0.000 0.249 83 Y C 1.912 177.938 175.900 0.210 0.000 1.168 83 Y CA -0.116 58.102 58.100 0.198 0.000 1.226 83 Y CB 0.657 39.127 38.460 0.017 0.000 1.177 83 Y HN 0.340 nan 8.280 nan 0.000 0.527 84 Q N 0.881 120.808 119.800 0.212 0.000 2.172 84 Q HA -0.080 4.306 4.340 0.078 0.000 0.200 84 Q C 1.959 178.009 176.000 0.084 0.000 0.964 84 Q CA 1.500 57.377 55.803 0.123 0.000 0.855 84 Q CB 0.015 28.791 28.738 0.063 0.000 0.918 84 Q HN 0.287 nan 8.270 nan 0.000 0.444 85 R N -0.985 119.535 120.500 0.033 0.000 2.083 85 R HA -0.164 4.222 4.340 0.078 0.000 0.237 85 R C 2.114 178.345 176.300 -0.114 0.000 1.137 85 R CA 1.787 57.824 56.100 -0.104 0.000 0.951 85 R CB -0.421 29.722 30.300 -0.262 0.000 0.851 85 R HN 0.536 nan 8.270 nan 0.000 0.434 86 H N -0.251 118.850 119.070 0.051 0.000 2.357 86 H HA 0.009 4.611 4.556 0.076 0.000 0.301 86 H C 1.962 177.330 175.328 0.066 0.000 1.082 86 H CA 1.361 57.454 56.048 0.075 0.000 1.342 86 H CB -0.208 29.640 29.762 0.144 0.000 1.389 86 H HN 0.286 nan 8.280 nan 0.000 0.511 87 A N 0.143 123.084 122.820 0.202 0.000 1.969 87 A HA -0.160 4.206 4.320 0.078 0.000 0.218 87 A C 2.265 179.890 177.584 0.068 0.000 1.169 87 A CA 1.909 54.018 52.037 0.119 0.000 0.635 87 A CB -0.792 18.271 19.000 0.105 0.000 0.810 87 A HN 0.426 nan 8.150 nan 0.000 0.445 88 T N 0.126 114.710 114.554 0.050 0.000 2.857 88 T HA 0.002 4.399 4.350 0.078 0.000 0.266 88 T C 1.763 176.473 174.700 0.017 0.000 1.048 88 T CA 1.328 63.441 62.100 0.022 0.000 1.139 88 T CB -0.310 68.560 68.868 0.004 0.000 0.874 88 T HN 0.442 nan 8.240 nan 0.000 0.455 89 I N 0.766 121.346 120.570 0.017 0.000 2.233 89 I HA -0.014 4.203 4.170 0.078 0.000 0.243 89 I C 0.921 177.056 176.117 0.029 0.000 1.093 89 I CA 0.694 62.002 61.300 0.014 0.000 1.380 89 I CB 0.029 38.032 38.000 0.005 0.000 1.067 89 I HN 0.142 nan 8.210 nan 0.000 0.413 90 N N 0.040 118.770 118.700 0.049 0.000 2.519 90 N HA 0.221 5.007 4.740 0.078 0.000 0.286 90 N C -2.282 173.258 175.510 0.051 0.000 1.079 90 N CA -1.983 51.096 53.050 0.048 0.000 0.878 90 N CB 1.833 40.353 38.487 0.055 0.000 1.375 90 N HN -0.252 nan 8.380 nan 0.000 0.514 91 P HA 0.027 nan 4.420 nan 0.000 0.228 91 P C 0.016 177.334 177.300 0.029 0.000 1.151 91 P CA 0.800 63.919 63.100 0.031 0.000 0.770 91 P CB 0.401 32.114 31.700 0.021 0.000 0.786 92 D N -1.235 119.184 120.400 0.031 0.000 2.349 92 D HA -0.001 4.686 4.640 0.078 0.000 0.224 92 D C 0.367 176.688 176.300 0.034 0.000 1.029 92 D CA 0.283 54.300 54.000 0.028 0.000 0.879 92 D CB -0.151 40.664 40.800 0.026 0.000 0.906 92 D HN 0.018 nan 8.370 nan 0.000 0.528 93 V N 1.682 121.623 119.914 0.045 0.000 2.599 93 V HA -0.086 4.081 4.120 0.078 0.000 0.300 93 V C 0.672 176.780 176.094 0.024 0.000 1.034 93 V CA 0.445 62.773 62.300 0.047 0.000 1.115 93 V CB 0.650 32.523 31.823 0.083 0.000 0.934 93 V HN 0.039 nan 8.190 nan 0.000 0.485 94 Q N 3.789 123.607 119.800 0.030 0.000 2.466 94 Q HA 0.499 4.885 4.340 0.078 0.000 0.242 94 Q C 0.440 176.430 176.000 -0.018 0.000 1.046 94 Q CA -0.221 55.598 55.803 0.026 0.000 0.841 94 Q CB 1.365 30.192 28.738 0.149 0.000 1.193 94 Q HN 0.871 nan 8.270 nan 0.000 0.508 95 A N 2.468 125.215 122.820 -0.122 0.000 2.423 95 A HA -0.013 4.354 4.320 0.078 0.000 0.246 95 A C 0.913 178.346 177.584 -0.252 0.000 1.278 95 A CA -0.063 51.806 52.037 -0.281 0.000 0.903 95 A CB 0.183 19.014 19.000 -0.281 0.000 0.997 95 A HN 0.690 nan 8.150 nan 0.000 0.510 96 D N -1.072 119.187 120.400 -0.235 0.000 2.339 96 D HA 0.035 4.722 4.640 0.078 0.000 0.217 96 D C -0.161 175.964 176.300 -0.291 0.000 1.050 96 D CA -0.274 53.565 54.000 -0.268 0.000 0.856 96 D CB -0.342 40.281 40.800 -0.295 0.000 0.922 96 D HN 0.264 nan 8.370 nan 0.000 0.518 97 F N 1.655 121.518 119.950 -0.144 0.000 2.495 97 F HA 0.129 4.702 4.527 0.077 0.000 0.365 97 F C 2.035 177.772 175.800 -0.105 0.000 1.090 97 F CA -0.043 57.890 58.000 -0.112 0.000 1.235 97 F CB 1.125 40.058 39.000 -0.112 0.000 1.119 97 F HN -0.244 nan 8.300 nan 0.000 0.562 98 T N 0.919 115.536 114.554 0.105 0.000 2.822 98 T HA -0.265 4.132 4.350 0.078 0.000 0.270 98 T C 1.888 176.621 174.700 0.055 0.000 1.064 98 T CA 1.679 63.810 62.100 0.052 0.000 1.131 98 T CB -0.222 68.671 68.868 0.041 0.000 0.858 98 T HN 0.638 nan 8.240 nan 0.000 0.483 99 E N 1.428 121.670 120.200 0.070 0.000 2.085 99 E HA -0.119 4.278 4.350 0.078 0.000 0.194 99 E C 1.894 178.514 176.600 0.033 0.000 0.994 99 E CA 1.232 57.651 56.400 0.032 0.000 0.801 99 E CB -0.622 29.072 29.700 -0.010 0.000 0.743 99 E HN 0.521 nan 8.360 nan 0.000 0.453 100 L N -0.180 121.046 121.223 0.006 0.000 2.217 100 L HA -0.071 4.316 4.340 0.078 0.000 0.211 100 L C 2.362 179.312 176.870 0.135 0.000 1.107 100 L CA 1.438 56.266 54.840 -0.021 0.000 0.783 100 L CB -0.522 41.283 42.059 -0.424 0.000 0.919 100 L HN 0.179 nan 8.230 nan 0.000 0.442 101 T N 0.227 114.832 114.554 0.084 0.000 2.857 101 T HA -0.045 4.352 4.350 0.078 0.000 0.266 101 T C 2.022 176.790 174.700 0.113 0.000 1.048 101 T CA 0.880 63.051 62.100 0.119 0.000 1.139 101 T CB -0.054 68.852 68.868 0.064 0.000 0.874 101 T HN 0.177 nan 8.240 nan 0.000 0.455 102 L N 0.383 121.657 121.223 0.084 0.000 2.046 102 L HA -0.029 4.357 4.340 0.078 0.000 0.208 102 L C 2.424 179.344 176.870 0.083 0.000 1.077 102 L CA 1.268 56.150 54.840 0.070 0.000 0.747 102 L CB -0.531 41.556 42.059 0.048 0.000 0.896 102 L HN 0.282 nan 8.230 nan 0.000 0.432 103 I N -0.207 120.424 120.570 0.102 0.000 2.179 103 I HA -0.219 3.998 4.170 0.078 0.000 0.242 103 I C 2.627 178.812 176.117 0.114 0.000 1.088 103 I CA 1.466 62.831 61.300 0.108 0.000 1.357 103 I CB -0.836 37.246 38.000 0.137 0.000 1.051 103 I HN 0.281 nan 8.210 nan 0.000 0.409 104 G N 0.466 109.358 108.800 0.154 0.000 2.440 104 G HA2 -0.243 3.763 3.960 0.078 0.000 0.218 104 G HA3 -0.243 3.763 3.960 0.078 0.000 0.218 104 G C 1.842 176.807 174.900 0.108 0.000 1.154 104 G CA 0.887 46.052 45.100 0.109 0.000 0.767 104 G HN 0.499 nan 8.290 nan 0.000 0.552 105 A N 0.013 122.905 122.820 0.120 0.000 1.873 105 A HA 0.137 4.504 4.320 0.078 0.000 0.215 105 A C 2.619 180.273 177.584 0.116 0.000 1.186 105 A CA 1.766 53.883 52.037 0.133 0.000 0.616 105 A CB -0.653 18.415 19.000 0.113 0.000 0.823 105 A HN 0.238 nan 8.150 nan 0.000 0.442 106 V N 0.747 120.710 119.914 0.081 0.000 2.261 106 V HA -0.247 3.920 4.120 0.078 0.000 0.246 106 V C 2.163 178.294 176.094 0.062 0.000 1.047 106 V CA 2.418 64.751 62.300 0.056 0.000 1.015 106 V CB -0.936 30.912 31.823 0.042 0.000 0.642 106 V HN 0.490 nan 8.190 nan 0.000 0.446 107 D N -0.117 120.324 120.400 0.069 0.000 2.178 107 D HA -0.116 4.570 4.640 0.078 0.000 0.201 107 D C 2.420 178.775 176.300 0.092 0.000 0.980 107 D CA 1.458 55.499 54.000 0.067 0.000 0.842 107 D CB -0.214 40.620 40.800 0.057 0.000 0.948 107 D HN 0.344 nan 8.370 nan 0.000 0.472 108 S N -0.339 115.435 115.700 0.124 0.000 2.355 108 S HA -0.057 4.459 4.470 0.078 0.000 0.222 108 S C 2.116 176.833 174.600 0.194 0.000 1.031 108 S CA 1.149 59.455 58.200 0.176 0.000 0.993 108 S CB -0.549 62.769 63.200 0.197 0.000 0.859 108 S HN 0.412 nan 8.310 nan 0.000 0.453 109 G N 1.754 110.657 108.800 0.171 0.000 2.418 109 G HA2 -0.158 3.848 3.960 0.078 0.000 0.217 109 G HA3 -0.158 3.848 3.960 0.078 0.000 0.217 109 G C 1.339 176.246 174.900 0.011 0.000 1.158 109 G CA 0.721 45.845 45.100 0.040 0.000 0.771 109 G HN 0.475 nan 8.290 nan 0.000 0.545 110 I N 0.221 120.808 120.570 0.028 0.000 2.179 110 I HA -0.207 4.009 4.170 0.078 0.000 0.242 110 I C 2.794 178.933 176.117 0.037 0.000 1.088 110 I CA 1.564 62.878 61.300 0.023 0.000 1.357 110 I CB -0.236 37.782 38.000 0.029 0.000 1.051 110 I HN 0.235 nan 8.210 nan 0.000 0.409 111 M N 0.785 120.423 119.600 0.063 0.000 2.086 111 M HA -0.204 4.323 4.480 0.078 0.000 0.261 111 M C 2.450 178.793 176.300 0.071 0.000 1.067 111 M CA 2.234 57.592 55.300 0.098 0.000 1.116 111 M CB -0.149 32.556 32.600 0.176 0.000 1.348 111 M HN 0.250 nan 8.290 nan 0.000 0.407 112 A N -0.235 122.531 122.820 -0.091 0.000 1.940 112 A HA -0.256 4.110 4.320 0.078 0.000 0.219 112 A C 1.928 179.481 177.584 -0.052 0.000 1.176 112 A CA 2.032 53.883 52.037 -0.310 0.000 0.631 112 A CB -0.876 17.819 19.000 -0.509 0.000 0.814 112 A HN 0.661 nan 8.150 nan 0.000 0.446 113 Q N 0.207 120.029 119.800 0.037 0.000 2.167 113 Q HA -0.119 4.267 4.340 0.078 0.000 0.202 113 Q C 1.687 177.699 176.000 0.019 0.000 0.970 113 Q CA 1.934 57.770 55.803 0.055 0.000 0.855 113 Q CB -0.398 28.356 28.738 0.027 0.000 0.911 113 Q HN 0.637 nan 8.270 nan 0.000 0.438 114 N N -1.076 117.640 118.700 0.027 0.000 2.142 114 N HA -0.103 4.684 4.740 0.078 0.000 0.186 114 N C 1.529 177.061 175.510 0.035 0.000 1.023 114 N CA 1.343 54.411 53.050 0.031 0.000 0.852 114 N CB -0.571 37.941 38.487 0.041 0.000 0.998 114 N HN 0.299 nan 8.380 nan 0.000 0.424 115 C N -0.007 119.326 119.300 0.054 0.000 2.432 115 C HA -0.001 4.505 4.460 0.078 0.000 0.277 115 C C 2.646 177.648 174.990 0.021 0.000 1.249 115 C CA 0.086 59.143 59.018 0.065 0.000 1.725 115 C CB -1.131 26.703 27.740 0.156 0.000 2.028 115 C HN 0.412 nan 8.230 nan 0.000 0.477 116 L N 0.598 121.810 121.223 -0.019 0.000 2.017 116 L HA -0.072 4.315 4.340 0.078 0.000 0.208 116 L C 2.307 179.177 176.870 -0.001 0.000 1.073 116 L CA 1.784 56.597 54.840 -0.044 0.000 0.745 116 L CB -0.797 41.189 42.059 -0.121 0.000 0.894 116 L HN 0.304 nan 8.230 nan 0.000 0.432 117 L N -0.847 120.378 121.223 0.003 0.000 2.083 117 L HA -0.190 4.197 4.340 0.078 0.000 0.209 117 L C 2.637 179.519 176.870 0.021 0.000 1.083 117 L CA 1.143 55.992 54.840 0.014 0.000 0.752 117 L CB -0.853 41.211 42.059 0.008 0.000 0.899 117 L HN 0.389 nan 8.230 nan 0.000 0.433 118 A N 0.009 122.840 122.820 0.018 0.000 1.902 118 A HA -0.189 4.178 4.320 0.078 0.000 0.217 118 A C 2.527 180.120 177.584 0.016 0.000 1.181 118 A CA 1.792 53.840 52.037 0.019 0.000 0.623 118 A CB -0.689 18.322 19.000 0.020 0.000 0.818 118 A HN 0.410 nan 8.150 nan 0.000 0.443 119 A N -0.171 122.657 122.820 0.013 0.000 1.877 119 A HA -0.178 4.189 4.320 0.078 0.000 0.216 119 A C 1.915 179.509 177.584 0.017 0.000 1.186 119 A CA 1.655 53.695 52.037 0.004 0.000 0.620 119 A CB -0.602 18.396 19.000 -0.004 0.000 0.822 119 A HN 0.628 nan 8.150 nan 0.000 0.443 120 E N 0.317 120.538 120.200 0.036 0.000 2.153 120 E HA -0.155 4.241 4.350 0.078 0.000 0.194 120 E C 2.244 178.872 176.600 0.046 0.000 0.988 120 E CA 1.394 57.827 56.400 0.055 0.000 0.811 120 E CB -0.210 29.540 29.700 0.083 0.000 0.746 120 E HN 0.800 nan 8.360 nan 0.000 0.466 121 S N 0.339 116.061 115.700 0.036 0.000 2.474 121 S HA -0.074 4.443 4.470 0.078 0.000 0.235 121 S C 1.800 176.419 174.600 0.033 0.000 0.997 121 S CA 0.708 58.928 58.200 0.033 0.000 0.949 121 S CB -0.119 63.097 63.200 0.027 0.000 0.766 121 S HN 0.173 nan 8.310 nan 0.000 0.517 122 M N 0.729 120.348 119.600 0.031 0.000 2.495 122 M HA 0.314 4.841 4.480 0.078 0.000 0.237 122 M C 1.530 177.861 176.300 0.050 0.000 1.131 122 M CA 0.520 55.842 55.300 0.035 0.000 1.032 122 M CB 0.307 32.922 32.600 0.024 0.000 1.513 122 M HN 0.570 nan 8.290 nan 0.000 0.488 123 G N 1.183 110.013 108.800 0.051 0.000 2.175 123 G HA2 -0.210 3.797 3.960 0.078 0.000 0.244 123 G HA3 -0.210 3.797 3.960 0.078 0.000 0.244 123 G C 0.036 174.977 174.900 0.069 0.000 0.982 123 G CA -0.347 44.796 45.100 0.071 0.000 0.641 123 G HN 0.374 nan 8.290 nan 0.000 0.527 124 L N 0.360 121.592 121.223 0.016 0.000 2.456 124 L HA 0.688 5.074 4.340 0.078 0.000 0.257 124 L C 1.226 178.131 176.870 0.059 0.000 1.162 124 L CA -0.130 54.691 54.840 -0.032 0.000 0.808 124 L CB 1.033 43.027 42.059 -0.108 0.000 1.136 124 L HN 0.224 nan 8.230 nan 0.000 0.466 125 G N -0.936 107.944 108.800 0.134 0.000 2.537 125 G HA2 0.758 4.764 3.960 0.078 0.000 0.308 125 G HA3 0.758 4.764 3.960 0.078 0.000 0.308 125 G C -0.945 174.145 174.900 0.316 0.000 1.237 125 G CA -0.315 44.910 45.100 0.208 0.000 0.968 125 G HN 0.864 nan 8.290 nan 0.000 0.481 126 G N -2.320 106.649 108.800 0.281 0.000 2.559 126 G HA2 0.677 4.683 3.960 0.078 0.000 0.291 126 G HA3 0.677 4.683 3.960 0.078 0.000 0.291 126 G C -1.996 173.047 174.900 0.239 0.000 1.424 126 G CA -0.015 45.258 45.100 0.287 0.000 0.786 126 G HN 1.650 nan 8.290 nan 0.000 0.485 127 V N -0.504 119.541 119.914 0.219 0.000 2.950 127 V HA 0.590 4.756 4.120 0.078 0.000 0.295 127 V C -1.653 174.567 176.094 0.210 0.000 1.297 127 V CA -1.048 61.385 62.300 0.221 0.000 0.962 127 V CB 1.504 33.446 31.823 0.199 0.000 1.081 127 V HN 0.800 nan 8.190 nan 0.000 0.432 128 Y N 5.809 126.210 120.300 0.167 0.000 2.397 128 Y HA 0.514 5.103 4.550 0.066 0.000 0.335 128 Y C 0.676 176.717 175.900 0.236 0.000 1.213 128 Y CA -0.227 57.958 58.100 0.143 0.000 1.391 128 Y CB 0.926 39.349 38.460 -0.062 0.000 1.293 128 Y HN 0.367 nan 8.280 nan 0.000 0.557 129 I N 2.876 123.731 120.570 0.475 0.000 2.537 129 I HA 0.171 4.388 4.170 0.078 0.000 0.276 129 I C 0.912 177.273 176.117 0.407 0.000 1.063 129 I CA -0.207 61.360 61.300 0.445 0.000 1.144 129 I CB 0.725 39.051 38.000 0.544 0.000 1.252 129 I HN 0.920 nan 8.210 nan 0.000 0.480 130 G N 3.590 112.574 108.800 0.307 0.000 2.880 130 G HA2 -0.006 4.000 3.960 0.078 0.000 0.209 130 G HA3 -0.006 4.000 3.960 0.078 0.000 0.209 130 G C 1.346 176.377 174.900 0.217 0.000 1.157 130 G CA 0.525 45.781 45.100 0.261 0.000 0.779 130 G HN 0.654 nan 8.290 nan 0.000 0.539 131 G N 1.192 110.121 108.800 0.215 0.000 2.470 131 G HA2 -0.160 3.847 3.960 0.078 0.000 0.220 131 G HA3 -0.160 3.847 3.960 0.078 0.000 0.220 131 G C 1.652 176.653 174.900 0.169 0.000 1.121 131 G CA 0.407 45.611 45.100 0.174 0.000 0.766 131 G HN 0.443 nan 8.290 nan 0.000 0.553 132 L N -0.322 121.023 121.223 0.204 0.000 2.187 132 L HA -0.078 4.308 4.340 0.078 0.000 0.213 132 L C 3.032 179.959 176.870 0.095 0.000 1.100 132 L CA 0.842 55.787 54.840 0.176 0.000 0.765 132 L CB -0.307 41.884 42.059 0.221 0.000 0.904 132 L HN 0.193 nan 8.230 nan 0.000 0.437 133 R N -0.222 120.344 120.500 0.111 0.000 2.189 133 R HA -0.146 4.240 4.340 0.078 0.000 0.223 133 R C 1.804 178.191 176.300 0.144 0.000 1.092 133 R CA 1.067 57.209 56.100 0.071 0.000 0.989 133 R CB -0.385 29.969 30.300 0.090 0.000 0.876 133 R HN 0.335 nan 8.270 nan 0.000 0.457 134 N N 0.092 118.887 118.700 0.158 0.000 2.396 134 N HA -0.050 4.736 4.740 0.078 0.000 0.180 134 N C 0.046 175.563 175.510 0.012 0.000 1.028 134 N CA 0.876 54.047 53.050 0.202 0.000 0.893 134 N CB 0.331 38.895 38.487 0.128 0.000 0.967 134 N HN -0.103 nan 8.380 nan 0.000 0.440 135 S N -0.460 115.217 115.700 -0.039 0.000 2.592 135 S HA 0.436 4.952 4.470 0.078 0.000 0.243 135 S C 1.012 175.433 174.600 -0.300 0.000 1.160 135 S CA -0.175 57.905 58.200 -0.200 0.000 1.145 135 S CB 0.620 63.723 63.200 -0.161 0.000 0.909 135 S HN 0.419 nan 8.310 nan 0.000 0.487 136 A N 2.125 124.775 122.820 -0.285 0.000 1.873 136 A HA -0.100 4.267 4.320 0.078 0.000 0.218 136 A C 2.352 179.560 177.584 -0.627 0.000 1.193 136 A CA 2.066 53.756 52.037 -0.578 0.000 0.629 136 A CB -1.124 17.271 19.000 -1.008 0.000 0.826 136 A HN 0.680 nan 8.150 nan 0.000 0.447 137 A N -1.159 121.388 122.820 -0.456 0.000 1.908 137 A HA -0.214 4.153 4.320 0.078 0.000 0.218 137 A C 2.098 179.564 177.584 -0.196 0.000 1.181 137 A CA 2.040 53.976 52.037 -0.169 0.000 0.627 137 A CB -0.552 18.419 19.000 -0.048 0.000 0.818 137 A HN 0.611 nan 8.150 nan 0.000 0.445 138 Q N -0.606 118.972 119.800 -0.369 0.000 2.083 138 Q HA -0.037 4.349 4.340 0.078 0.000 0.198 138 Q C 2.051 177.745 176.000 -0.510 0.000 0.969 138 Q CA 1.563 57.044 55.803 -0.536 0.000 0.838 138 Q CB -0.478 27.625 28.738 -1.059 0.000 0.900 138 Q HN 0.431 nan 8.270 nan 0.000 0.436 139 V N 1.389 121.013 119.914 -0.484 0.000 2.427 139 V HA -0.253 3.913 4.120 0.078 0.000 0.248 139 V C 2.012 178.069 176.094 -0.061 0.000 1.051 139 V CA 1.940 64.125 62.300 -0.193 0.000 1.048 139 V CB -0.565 31.200 31.823 -0.096 0.000 0.666 139 V HN 0.489 nan 8.190 nan 0.000 0.456 140 D N 0.487 120.851 120.400 -0.060 0.000 2.097 140 D HA -0.208 4.479 4.640 0.078 0.000 0.195 140 D C 2.240 178.564 176.300 0.040 0.000 0.989 140 D CA 2.018 56.051 54.000 0.054 0.000 0.827 140 D CB 0.289 41.207 40.800 0.196 0.000 0.966 140 D HN 0.560 nan 8.370 nan 0.000 0.456 141 E N 0.872 121.077 120.200 0.008 0.000 2.072 141 E HA -0.142 4.255 4.350 0.078 0.000 0.191 141 E C 2.113 178.730 176.600 0.028 0.000 0.985 141 E CA 0.993 57.403 56.400 0.016 0.000 0.801 141 E CB -1.032 28.669 29.700 0.000 0.000 0.750 141 E HN 0.279 nan 8.360 nan 0.000 0.452 142 L N -0.129 121.113 121.223 0.032 0.000 2.079 142 L HA -0.011 4.375 4.340 0.078 0.000 0.210 142 L C 2.260 179.169 176.870 0.066 0.000 1.081 142 L CA 1.665 56.552 54.840 0.078 0.000 0.752 142 L CB -0.131 42.019 42.059 0.152 0.000 0.896 142 L HN 0.389 nan 8.230 nan 0.000 0.433 143 L N -0.655 120.602 121.223 0.055 0.000 2.591 143 L HA 0.264 4.650 4.340 0.078 0.000 0.228 143 L C 1.338 178.226 176.870 0.029 0.000 1.133 143 L CA 0.406 55.272 54.840 0.043 0.000 0.880 143 L CB -0.814 41.269 42.059 0.040 0.000 1.033 143 L HN 0.490 nan 8.230 nan 0.000 0.450 144 G N 1.467 110.286 108.800 0.032 0.000 2.273 144 G HA2 -0.282 3.725 3.960 0.078 0.000 0.280 144 G HA3 -0.282 3.725 3.960 0.078 0.000 0.280 144 G C 0.163 175.077 174.900 0.024 0.000 1.047 144 G CA -0.150 44.966 45.100 0.026 0.000 0.869 144 G HN 0.264 nan 8.290 nan 0.000 0.502 145 L N 1.330 122.573 121.223 0.033 0.000 2.410 145 L HA 0.271 4.657 4.340 0.078 0.000 0.273 145 L C -0.514 176.375 176.870 0.031 0.000 1.144 145 L CA -1.529 53.331 54.840 0.033 0.000 0.863 145 L CB 0.328 42.419 42.059 0.054 0.000 1.140 145 L HN 0.158 nan 8.230 nan 0.000 0.463 146 P HA 0.180 nan 4.420 nan 0.000 0.297 146 P C -0.276 177.034 177.300 0.017 0.000 1.303 146 P CA -0.370 62.741 63.100 0.018 0.000 0.753 146 P CB 0.402 32.112 31.700 0.017 0.000 1.281 147 E N -0.498 119.710 120.200 0.012 0.000 2.404 147 E HA 0.050 4.446 4.350 0.078 0.000 0.261 147 E C 0.683 177.298 176.600 0.025 0.000 1.074 147 E CA -0.193 56.210 56.400 0.005 0.000 0.917 147 E CB -0.937 28.763 29.700 0.001 0.000 0.965 147 E HN 0.552 nan 8.360 nan 0.000 0.433 148 N N -1.142 117.571 118.700 0.020 0.000 2.782 148 N HA -0.147 4.639 4.740 0.078 0.000 0.251 148 N C -0.470 175.108 175.510 0.113 0.000 1.101 148 N CA 1.403 54.498 53.050 0.075 0.000 0.764 148 N CB -1.532 37.028 38.487 0.120 0.000 1.122 148 N HN 0.697 nan 8.380 nan 0.000 0.561 149 S N -1.098 114.632 115.700 0.051 0.000 2.541 149 S HA 0.876 5.393 4.470 0.078 0.000 0.280 149 S C -1.191 173.425 174.600 0.026 0.000 1.112 149 S CA 0.194 58.422 58.200 0.047 0.000 0.925 149 S CB 2.065 65.286 63.200 0.035 0.000 1.067 149 S HN 0.553 nan 8.310 nan 0.000 0.479 150 A N 2.456 125.310 122.820 0.056 0.000 2.594 150 A HA 0.742 5.108 4.320 0.078 0.000 0.295 150 A C -0.894 176.790 177.584 0.167 0.000 1.071 150 A CA -0.578 51.532 52.037 0.123 0.000 0.685 150 A CB 1.376 20.400 19.000 0.039 0.000 1.285 150 A HN 1.134 nan 8.150 nan 0.000 0.405 151 V N 2.715 122.786 119.914 0.262 0.000 2.607 151 V HA 0.483 4.650 4.120 0.078 0.000 0.289 151 V C 0.246 176.428 176.094 0.147 0.000 1.053 151 V CA 0.087 62.469 62.300 0.137 0.000 0.996 151 V CB 0.915 32.794 31.823 0.093 0.000 0.995 151 V HN 0.839 nan 8.190 nan 0.000 0.476 152 L N 5.499 126.760 121.223 0.063 0.000 2.588 152 L HA 0.497 4.883 4.340 0.078 0.000 0.194 152 L C -0.171 176.869 176.870 0.284 0.000 1.070 152 L CA 0.263 55.191 54.840 0.146 0.000 0.852 152 L CB 0.497 42.621 42.059 0.108 0.000 1.199 152 L HN 0.755 nan 8.230 nan 0.000 0.486 153 F N -2.136 117.921 119.950 0.179 0.000 2.770 153 F HA 0.702 5.259 4.527 0.051 0.000 0.313 153 F C -0.459 175.470 175.800 0.215 0.000 1.154 153 F CA -0.986 57.132 58.000 0.197 0.000 0.923 153 F CB 0.351 39.469 39.000 0.197 0.000 1.301 153 F HN -0.147 nan 8.300 nan 0.000 0.449 154 G N 0.503 109.558 108.800 0.425 0.000 2.820 154 G HA2 0.726 4.732 3.960 0.078 0.000 0.291 154 G HA3 0.726 4.732 3.960 0.078 0.000 0.291 154 G C -1.812 173.234 174.900 0.244 0.000 1.323 154 G CA -1.137 44.016 45.100 0.088 0.000 1.055 154 G HN 1.015 nan 8.290 nan 0.000 0.520 155 M N -0.060 119.478 119.600 -0.102 0.000 2.274 155 M HA 0.375 4.902 4.480 0.078 0.000 0.272 155 M C -1.639 174.739 176.300 0.130 0.000 1.053 155 M CA -0.527 54.823 55.300 0.084 0.000 0.978 155 M CB 1.371 34.017 32.600 0.077 0.000 1.836 155 M HN 0.502 nan 8.290 nan 0.000 0.484 156 C N 5.139 124.622 119.300 0.305 0.000 2.388 156 C HA 0.739 5.246 4.460 0.078 0.000 0.362 156 C C -0.277 174.733 174.990 0.033 0.000 1.266 156 C CA -0.514 58.668 59.018 0.272 0.000 2.028 156 C CB 0.072 28.065 27.740 0.421 0.000 2.440 156 C HN 0.766 nan 8.230 nan 0.000 0.547 157 L N 2.925 124.035 121.223 -0.188 0.000 2.422 157 L HA 0.895 5.282 4.340 0.078 0.000 0.264 157 L C 0.303 176.880 176.870 -0.488 0.000 0.984 157 L CA 0.056 54.762 54.840 -0.224 0.000 0.819 157 L CB 2.078 44.073 42.059 -0.107 0.000 1.330 157 L HN 0.949 nan 8.230 nan 0.000 0.410 158 G N -0.178 108.400 108.800 -0.370 0.000 2.313 158 G HA2 0.186 4.193 3.960 0.078 0.000 0.296 158 G HA3 0.186 4.193 3.960 0.078 0.000 0.296 158 G C -1.729 173.193 174.900 0.037 0.000 1.356 158 G CA -0.859 44.058 45.100 -0.304 0.000 0.833 158 G HN 0.468 nan 8.290 nan 0.000 0.552 159 H N 0.705 119.906 119.070 0.218 0.000 2.767 159 H HA 0.290 4.893 4.556 0.079 0.000 0.316 159 H C -2.057 173.447 175.328 0.293 0.000 1.059 159 H CA -0.619 55.557 56.048 0.213 0.000 1.461 159 H CB 1.185 31.022 29.762 0.125 0.000 1.475 159 H HN 0.079 nan 8.280 nan 0.000 0.531 160 P HA -0.046 nan 4.420 nan 0.000 0.268 160 P C 0.361 177.697 177.300 0.060 0.000 1.205 160 P CA 0.303 63.461 63.100 0.097 0.000 0.771 160 P CB 0.636 32.369 31.700 0.054 0.000 0.858 161 D N 1.214 121.593 120.400 -0.036 0.000 2.650 161 D HA 0.100 4.787 4.640 0.078 0.000 0.265 161 D C -0.511 175.755 176.300 -0.057 0.000 1.339 161 D CA -0.008 53.980 54.000 -0.018 0.000 0.816 161 D CB 0.221 41.024 40.800 0.005 0.000 1.091 161 D HN 0.434 nan 8.370 nan 0.000 0.483 162 Q N -1.165 118.589 119.800 -0.076 0.000 2.578 162 Q HA 0.403 4.790 4.340 0.078 0.000 0.284 162 Q C -1.653 174.307 176.000 -0.067 0.000 0.960 162 Q CA -1.087 54.669 55.803 -0.078 0.000 0.809 162 Q CB 0.652 29.322 28.738 -0.113 0.000 1.462 162 Q HN -0.115 nan 8.270 nan 0.000 0.392 163 N N 1.284 119.951 118.700 -0.054 0.000 2.750 163 N HA 0.420 5.206 4.740 0.078 0.000 0.253 163 N C -2.726 172.758 175.510 -0.044 0.000 1.408 163 N CA -1.127 51.897 53.050 -0.043 0.000 0.780 163 N CB 1.064 39.534 38.487 -0.027 0.000 1.191 163 N HN 0.512 nan 8.380 nan 0.000 0.511 164 P HA 0.286 nan 4.420 nan 0.000 0.272 164 P C -0.101 177.195 177.300 -0.007 0.000 1.230 164 P CA -0.094 62.987 63.100 -0.031 0.000 0.788 164 P CB 0.443 32.127 31.700 -0.028 0.000 0.949 165 E N 0.753 120.970 120.200 0.028 0.000 2.349 165 E HA 0.316 4.713 4.350 0.078 0.000 0.265 165 E C -0.248 176.433 176.600 0.135 0.000 1.064 165 E CA -0.761 55.684 56.400 0.074 0.000 0.886 165 E CB 0.276 30.020 29.700 0.073 0.000 1.036 165 E HN 0.363 nan 8.360 nan 0.000 0.413 166 V N 3.296 123.249 119.914 0.064 0.000 2.529 166 V HA 0.096 4.263 4.120 0.078 0.000 0.292 166 V C 0.728 176.773 176.094 -0.083 0.000 1.028 166 V CA 0.017 62.310 62.300 -0.011 0.000 1.074 166 V CB 0.538 32.348 31.823 -0.022 0.000 0.958 166 V HN 0.710 nan 8.190 nan 0.000 0.481 167 K N 7.059 127.315 120.400 -0.239 0.000 2.339 167 K HA 0.294 4.660 4.320 0.078 0.000 0.286 167 K C -2.100 174.292 176.600 -0.346 0.000 1.050 167 K CA -1.298 54.645 56.287 -0.573 0.000 0.956 167 K CB 0.926 33.137 32.500 -0.481 0.000 0.990 167 K HN 0.514 nan 8.250 nan 0.000 0.475 168 P HA 0.195 nan 4.420 nan 0.000 0.275 168 P C -0.739 176.526 177.300 -0.059 0.000 1.228 168 P CA -0.378 62.625 63.100 -0.161 0.000 0.786 168 P CB 1.054 32.674 31.700 -0.134 0.000 0.927 169 R N 0.841 121.298 120.500 -0.071 0.000 2.875 169 R HA 0.544 4.931 4.340 0.078 0.000 0.251 169 R C -0.022 176.006 176.300 -0.453 0.000 1.123 169 R CA -1.162 54.819 56.100 -0.199 0.000 1.064 169 R CB 0.137 30.323 30.300 -0.190 0.000 1.205 169 R HN 0.411 nan 8.270 nan 0.000 0.503 170 L N 3.741 124.453 121.223 -0.852 0.000 2.485 170 L HA 0.166 4.552 4.340 0.078 0.000 0.275 170 L C -1.551 175.000 176.870 -0.532 0.000 1.207 170 L CA -1.194 53.057 54.840 -0.980 0.000 0.855 170 L CB 0.236 41.804 42.059 -0.818 0.000 1.114 170 L HN 0.422 nan 8.230 nan 0.000 0.485 171 P HA -0.013 nan 4.420 nan 0.000 0.269 171 P C 0.070 177.107 177.300 -0.439 0.000 1.215 171 P CA -0.232 62.619 63.100 -0.415 0.000 0.780 171 P CB 0.866 32.268 31.700 -0.497 0.000 0.898 172 A N 2.501 125.160 122.820 -0.267 0.000 1.986 172 A HA -0.233 4.133 4.320 0.078 0.000 0.220 172 A C 2.033 179.498 177.584 -0.199 0.000 1.171 172 A CA 1.764 53.688 52.037 -0.189 0.000 0.640 172 A CB -1.716 17.229 19.000 -0.091 0.000 0.811 172 A HN 0.827 nan 8.150 nan 0.000 0.451 173 H N -1.683 117.298 119.070 -0.149 0.000 2.521 173 H HA 0.058 4.661 4.556 0.079 0.000 0.286 173 H C 1.608 176.792 175.328 -0.240 0.000 1.034 173 H CA 1.395 57.340 56.048 -0.171 0.000 1.278 173 H CB -0.496 29.189 29.762 -0.129 0.000 1.386 173 H HN 0.286 nan 8.280 nan 0.000 0.567 174 V N 0.878 120.498 119.914 -0.490 0.000 2.500 174 V HA -0.118 4.048 4.120 0.078 0.000 0.243 174 V C 2.768 178.639 176.094 -0.372 0.000 1.039 174 V CA 0.838 62.904 62.300 -0.389 0.000 1.053 174 V CB 0.075 31.659 31.823 -0.398 0.000 0.695 174 V HN 0.229 nan 8.190 nan 0.000 0.463 175 V N -0.201 119.528 119.914 -0.309 0.000 2.488 175 V HA 0.004 4.170 4.120 0.078 0.000 0.246 175 V C 0.928 176.928 176.094 -0.157 0.000 1.046 175 V CA 0.747 62.933 62.300 -0.189 0.000 1.053 175 V CB 0.065 31.795 31.823 -0.156 0.000 0.679 175 V HN 0.324 nan 8.190 nan 0.000 0.458 176 V N 1.446 121.231 119.914 -0.216 0.000 2.407 176 V HA 0.343 4.510 4.120 0.078 0.000 0.278 176 V C -0.283 175.652 176.094 -0.265 0.000 1.037 176 V CA -0.604 61.615 62.300 -0.134 0.000 0.900 176 V CB 0.749 32.523 31.823 -0.082 0.000 0.983 176 V HN 0.446 nan 8.190 nan 0.000 0.459 177 H N 3.266 122.283 119.070 -0.089 0.000 2.492 177 H HA 0.439 5.041 4.556 0.077 0.000 0.345 177 H C -0.730 174.570 175.328 -0.046 0.000 1.136 177 H CA -0.760 55.231 56.048 -0.096 0.000 1.202 177 H CB 2.325 32.000 29.762 -0.144 0.000 1.524 177 H HN 0.582 nan 8.280 nan 0.000 0.506 178 E N 2.868 123.106 120.200 0.064 0.000 2.081 178 E HA 0.052 4.448 4.350 0.078 0.000 0.281 178 E C 0.417 177.048 176.600 0.050 0.000 0.986 178 E CA -0.313 56.111 56.400 0.040 0.000 0.796 178 E CB 0.895 30.602 29.700 0.013 0.000 1.085 178 E HN 0.634 nan 8.360 nan 0.000 0.398 179 N N 0.490 119.218 118.700 0.047 0.000 2.806 179 N HA -0.279 4.508 4.740 0.078 0.000 0.224 179 N C 0.381 175.921 175.510 0.050 0.000 0.837 179 N CA 2.223 55.297 53.050 0.040 0.000 1.394 179 N CB -0.632 37.872 38.487 0.029 0.000 0.940 179 N HN 0.693 nan 8.380 nan 0.000 0.601 180 Q N -0.666 119.174 119.800 0.068 0.000 2.416 180 Q HA 0.583 4.970 4.340 0.078 0.000 0.281 180 Q C -1.187 174.883 176.000 0.116 0.000 1.067 180 Q CA -0.584 55.267 55.803 0.082 0.000 0.809 180 Q CB 1.096 29.877 28.738 0.071 0.000 1.418 180 Q HN 0.312 nan 8.270 nan 0.000 0.411 181 Y N 1.551 121.825 120.300 -0.042 0.000 2.544 181 Y HA 0.444 5.040 4.550 0.077 0.000 0.330 181 Y C 0.636 176.582 175.900 0.077 0.000 1.136 181 Y CA 1.353 59.375 58.100 -0.130 0.000 1.417 181 Y CB 0.419 38.747 38.460 -0.219 0.000 1.229 181 Y HN 0.977 nan 8.280 nan 0.000 0.532 182 Q N 5.154 125.010 119.800 0.093 0.000 2.235 182 Q HA 0.323 4.710 4.340 0.078 0.000 0.256 182 Q C -0.362 175.681 176.000 0.073 0.000 0.951 182 Q CA -0.709 55.154 55.803 0.101 0.000 0.890 182 Q CB 0.876 29.640 28.738 0.044 0.000 1.279 182 Q HN 0.822 nan 8.270 nan 0.000 0.444 183 E N 0.994 121.270 120.200 0.127 0.000 2.392 183 E HA 0.262 4.658 4.350 0.078 0.000 0.264 183 E C -0.594 176.059 176.600 0.088 0.000 1.024 183 E CA -0.421 56.066 56.400 0.145 0.000 0.903 183 E CB 0.567 30.333 29.700 0.110 0.000 0.963 183 E HN 0.640 nan 8.360 nan 0.000 0.432 184 L N 4.726 126.016 121.223 0.112 0.000 2.416 184 L HA 0.120 4.507 4.340 0.078 0.000 0.272 184 L C -0.385 176.524 176.870 0.064 0.000 1.161 184 L CA 0.187 55.073 54.840 0.077 0.000 0.845 184 L CB 0.649 42.771 42.059 0.106 0.000 1.119 184 L HN 0.469 nan 8.230 nan 0.000 0.464 185 N N 4.543 123.273 118.700 0.050 0.000 2.485 185 N HA 0.163 4.950 4.740 0.078 0.000 0.243 185 N C 0.692 176.240 175.510 0.063 0.000 0.987 185 N CA -0.175 52.906 53.050 0.051 0.000 0.940 185 N CB 0.608 39.122 38.487 0.045 0.000 1.122 185 N HN 0.791 nan 8.380 nan 0.000 0.509 186 L N 1.762 123.024 121.223 0.065 0.000 2.349 186 L HA -0.137 4.249 4.340 0.078 0.000 0.220 186 L C 0.978 177.895 176.870 0.078 0.000 1.130 186 L CA 0.795 55.681 54.840 0.076 0.000 0.791 186 L CB -0.078 42.022 42.059 0.069 0.000 0.918 186 L HN 0.454 nan 8.230 nan 0.000 0.444 187 D N -0.167 120.273 120.400 0.066 0.000 2.219 187 D HA -0.160 4.527 4.640 0.078 0.000 0.205 187 D C 1.757 178.104 176.300 0.079 0.000 0.970 187 D CA 0.947 54.985 54.000 0.064 0.000 0.851 187 D CB -0.092 40.736 40.800 0.047 0.000 0.943 187 D HN 0.304 nan 8.370 nan 0.000 0.488 188 D N 0.155 120.607 120.400 0.086 0.000 2.149 188 D HA -0.072 4.614 4.640 0.078 0.000 0.201 188 D C 2.130 178.487 176.300 0.095 0.000 0.972 188 D CA 0.278 54.335 54.000 0.095 0.000 0.835 188 D CB 0.183 41.035 40.800 0.087 0.000 0.966 188 D HN 0.167 nan 8.370 nan 0.000 0.476 189 I N 1.313 121.953 120.570 0.118 0.000 2.252 189 I HA -0.219 3.998 4.170 0.078 0.000 0.245 189 I C 2.907 179.151 176.117 0.212 0.000 1.102 189 I CA 0.973 62.391 61.300 0.197 0.000 1.385 189 I CB -1.531 36.602 38.000 0.221 0.000 1.064 189 I HN 0.055 nan 8.210 nan 0.000 0.414 190 Q N 0.607 120.495 119.800 0.147 0.000 2.084 190 Q HA -0.186 4.200 4.340 0.078 0.000 0.202 190 Q C 2.416 178.478 176.000 0.103 0.000 0.978 190 Q CA 2.231 58.105 55.803 0.118 0.000 0.844 190 Q CB -1.266 27.523 28.738 0.086 0.000 0.898 190 Q HN 0.546 nan 8.270 nan 0.000 0.426 191 S N -0.678 115.083 115.700 0.101 0.000 2.383 191 S HA -0.085 4.432 4.470 0.078 0.000 0.227 191 S C 1.847 176.504 174.600 0.094 0.000 1.026 191 S CA 1.088 59.338 58.200 0.083 0.000 0.981 191 S CB -0.441 62.808 63.200 0.082 0.000 0.818 191 S HN 0.739 nan 8.310 nan 0.000 0.472 192 Y N 2.641 122.924 120.300 -0.028 0.000 2.200 192 Y HA -0.120 4.476 4.550 0.076 0.000 0.290 192 Y C 1.835 177.709 175.900 -0.042 0.000 1.137 192 Y CA 1.222 59.263 58.100 -0.099 0.000 1.163 192 Y CB -0.577 37.759 38.460 -0.207 0.000 0.988 192 Y HN 0.125 nan 8.280 nan 0.000 0.518 193 D N -0.114 120.289 120.400 0.006 0.000 2.123 193 D HA -0.219 4.467 4.640 0.078 0.000 0.196 193 D C 2.421 178.701 176.300 -0.034 0.000 0.992 193 D CA 1.948 55.954 54.000 0.009 0.000 0.833 193 D CB -0.548 40.335 40.800 0.138 0.000 0.954 193 D HN 0.610 nan 8.370 nan 0.000 0.455 194 Q N 0.226 120.020 119.800 -0.011 0.000 2.119 194 Q HA -0.118 4.269 4.340 0.078 0.000 0.201 194 Q C 2.318 178.292 176.000 -0.044 0.000 0.972 194 Q CA 1.937 57.737 55.803 -0.006 0.000 0.847 194 Q CB -1.428 27.318 28.738 0.013 0.000 0.903 194 Q HN 0.327 nan 8.270 nan 0.000 0.433 195 T N 0.878 115.374 114.554 -0.097 0.000 2.777 195 T HA -0.085 4.312 4.350 0.078 0.000 0.266 195 T C 1.964 176.552 174.700 -0.187 0.000 1.040 195 T CA 1.452 63.476 62.100 -0.126 0.000 1.141 195 T CB -0.152 68.640 68.868 -0.126 0.000 0.868 195 T HN 0.440 nan 8.240 nan 0.000 0.444 196 M N 1.241 120.648 119.600 -0.322 0.000 2.254 196 M HA -0.005 4.521 4.480 0.078 0.000 0.265 196 M C 2.977 179.274 176.300 -0.005 0.000 1.066 196 M CA 1.185 56.320 55.300 -0.276 0.000 1.123 196 M CB -1.594 30.788 32.600 -0.364 0.000 1.388 196 M HN 0.465 nan 8.290 nan 0.000 0.425 197 Q N 0.165 119.987 119.800 0.037 0.000 2.084 197 Q HA 0.033 4.420 4.340 0.078 0.000 0.202 197 Q C 2.300 178.349 176.000 0.082 0.000 0.978 197 Q CA 2.044 57.915 55.803 0.112 0.000 0.844 197 Q CB -1.270 27.510 28.738 0.070 0.000 0.898 197 Q HN 0.633 nan 8.270 nan 0.000 0.426 198 A N -0.836 122.001 122.820 0.028 0.000 1.972 198 A HA -0.056 4.311 4.320 0.078 0.000 0.219 198 A C 2.153 179.736 177.584 -0.002 0.000 1.169 198 A CA 1.633 53.677 52.037 0.011 0.000 0.635 198 A CB -0.652 18.348 19.000 -0.001 0.000 0.810 198 A HN 0.798 nan 8.150 nan 0.000 0.446 199 Y N -0.769 119.432 120.300 -0.166 0.000 2.163 199 Y HA -0.066 4.530 4.550 0.076 0.000 0.288 199 Y C 0.776 176.535 175.900 -0.233 0.000 1.136 199 Y CA 0.829 58.768 58.100 -0.269 0.000 1.147 199 Y CB -0.339 37.837 38.460 -0.473 0.000 0.987 199 Y HN 0.321 nan 8.280 nan 0.000 0.509 211 T N 1.707 116.293 114.554 0.053 0.000 2.816 211 T HA 0.341 4.738 4.350 0.078 0.000 0.282 211 T C 1.109 175.893 174.700 0.141 0.000 0.993 211 T CA -0.058 62.108 62.100 0.111 0.000 0.994 211 T CB 0.496 69.433 68.868 0.115 0.000 1.025 211 T HN 0.857 nan 8.240 nan 0.000 0.529 212 W N 1.342 122.667 121.300 0.042 0.000 2.332 212 W HA -0.184 4.522 4.660 0.076 0.000 0.321 212 W C 2.731 179.299 176.519 0.082 0.000 1.219 212 W CA 2.935 60.321 57.345 0.069 0.000 1.277 212 W CB -0.845 28.647 29.460 0.052 0.000 1.161 212 W HN 0.878 nan 8.180 nan 0.000 0.476 213 S N 0.208 115.968 115.700 0.100 0.000 2.370 213 S HA -0.318 4.198 4.470 0.078 0.000 0.226 213 S C 2.022 176.498 174.600 -0.207 0.000 1.033 213 S CA 2.425 60.521 58.200 -0.173 0.000 1.011 213 S CB -1.468 61.820 63.200 0.147 0.000 0.852 213 S HN 0.562 nan 8.310 nan 0.000 0.457 214 Q N 0.814 120.563 119.800 -0.086 0.000 2.119 214 Q HA 0.035 4.422 4.340 0.078 0.000 0.201 214 Q C 2.300 178.228 176.000 -0.120 0.000 0.972 214 Q CA 2.315 58.073 55.803 -0.075 0.000 0.847 214 Q CB -1.956 26.768 28.738 -0.023 0.000 0.903 214 Q HN 1.033 nan 8.270 nan 0.000 0.433 215 E N 0.427 120.537 120.200 -0.150 0.000 2.015 215 E HA -0.042 4.354 4.350 0.078 0.000 0.191 215 E C 2.503 178.976 176.600 -0.212 0.000 0.991 215 E CA 2.426 58.736 56.400 -0.151 0.000 0.802 215 E CB -1.306 28.323 29.700 -0.119 0.000 0.759 215 E HN 1.142 nan 8.360 nan 0.000 0.447 216 V N 0.051 119.731 119.914 -0.390 0.000 2.343 216 V HA -0.220 3.946 4.120 0.078 0.000 0.247 216 V C 2.799 178.739 176.094 -0.256 0.000 1.051 216 V CA 2.757 64.827 62.300 -0.382 0.000 1.036 216 V CB -1.432 29.982 31.823 -0.682 0.000 0.654 216 V HN 0.662 nan 8.190 nan 0.000 0.451 217 T N -1.721 112.680 114.554 -0.255 0.000 2.951 217 T HA 0.101 4.498 4.350 0.078 0.000 0.268 217 T C 2.013 176.653 174.700 -0.099 0.000 1.073 217 T CA 1.259 63.269 62.100 -0.150 0.000 1.134 217 T CB -0.721 68.072 68.868 -0.124 0.000 0.884 217 T HN 0.665 nan 8.240 nan 0.000 0.479 218 G N 1.593 110.333 108.800 -0.100 0.000 2.408 218 G HA2 -0.155 3.852 3.960 0.078 0.000 0.217 218 G HA3 -0.155 3.852 3.960 0.078 0.000 0.217 218 G C 1.545 176.412 174.900 -0.054 0.000 1.150 218 G CA 0.878 45.940 45.100 -0.065 0.000 0.776 218 G HN 0.619 nan 8.290 nan 0.000 0.542 219 K N 0.104 120.465 120.400 -0.066 0.000 2.057 219 K HA 0.111 4.477 4.320 0.078 0.000 0.206 219 K C 2.232 178.811 176.600 -0.036 0.000 1.050 219 K CA 0.747 57.006 56.287 -0.046 0.000 0.935 219 K CB -0.269 32.200 32.500 -0.052 0.000 0.715 219 K HN 0.321 nan 8.250 nan 0.000 0.439 220 L N 0.383 121.577 121.223 -0.048 0.000 2.478 220 L HA 0.067 4.453 4.340 0.078 0.000 0.223 220 L C 2.301 179.155 176.870 -0.027 0.000 1.140 220 L CA 0.425 55.244 54.840 -0.035 0.000 0.842 220 L CB -0.233 41.800 42.059 -0.043 0.000 0.953 220 L HN 0.259 nan 8.230 nan 0.000 0.452 221 A N 0.241 123.043 122.820 -0.029 0.000 2.119 221 A HA 0.143 4.509 4.320 0.078 0.000 0.217 221 A C 1.460 179.036 177.584 -0.013 0.000 1.153 221 A CA 1.103 53.127 52.037 -0.021 0.000 0.692 221 A CB -0.530 18.456 19.000 -0.023 0.000 0.799 221 A HN 0.380 nan 8.150 nan 0.000 0.458 222 G N -0.919 107.874 108.800 -0.011 0.000 2.702 222 G HA2 0.491 4.498 3.960 0.078 0.000 0.254 222 G HA3 0.491 4.498 3.960 0.078 0.000 0.254 222 G C -0.586 174.315 174.900 0.000 0.000 1.380 222 G CA -0.645 44.453 45.100 -0.004 0.000 1.042 222 G HN 0.379 nan 8.290 nan 0.000 0.557 223 E N -0.255 119.949 120.200 0.008 0.000 2.331 223 E HA 0.361 4.757 4.350 0.078 0.000 0.272 223 E C -0.701 175.908 176.600 0.015 0.000 1.036 223 E CA 0.059 56.466 56.400 0.012 0.000 0.864 223 E CB 1.255 30.968 29.700 0.022 0.000 1.035 223 E HN 0.140 nan 8.360 nan 0.000 0.408 224 S N 2.934 118.639 115.700 0.008 0.000 2.505 224 S HA 0.181 4.698 4.470 0.078 0.000 0.280 224 S C -0.594 174.000 174.600 -0.011 0.000 1.197 224 S CA -0.615 57.588 58.200 0.005 0.000 1.138 224 S CB 0.234 63.432 63.200 -0.003 0.000 1.010 224 S HN 0.474 nan 8.310 nan 0.000 0.480 225 R N 1.741 122.249 120.500 0.013 0.000 3.022 225 R HA -0.129 4.257 4.340 0.078 0.000 0.248 225 R C -2.013 174.194 176.300 -0.157 0.000 0.874 225 R CA 0.229 56.302 56.100 -0.044 0.000 0.626 225 R CB -1.155 29.059 30.300 -0.144 0.000 1.255 225 R HN 0.466 nan 8.270 nan 0.000 0.496 226 P HA -0.198 nan 4.420 nan 0.000 0.228 226 P C 0.842 178.152 177.300 0.017 0.000 1.151 226 P CA 1.399 64.505 63.100 0.009 0.000 0.770 226 P CB -0.093 31.640 31.700 0.055 0.000 0.786 227 H N -1.601 117.489 119.070 0.034 0.000 2.551 227 H HA 0.101 4.666 4.556 0.015 0.000 0.266 227 H C 1.728 177.110 175.328 0.089 0.000 0.977 227 H CA -0.149 55.928 56.048 0.047 0.000 1.163 227 H CB -0.523 29.254 29.762 0.026 0.000 1.381 227 H HN 0.016 nan 8.280 nan 0.000 0.581 228 I N 1.199 121.574 120.570 -0.324 0.000 2.127 228 I HA -0.251 3.966 4.170 0.078 0.000 0.241 228 I C 2.561 178.716 176.117 0.064 0.000 1.075 228 I CA 0.726 61.963 61.300 -0.105 0.000 1.334 228 I CB -0.908 37.004 38.000 -0.147 0.000 1.040 228 I HN 0.269 nan 8.210 nan 0.000 0.405 229 L N 1.713 122.947 121.223 0.018 0.000 2.017 229 L HA -0.092 4.295 4.340 0.078 0.000 0.208 229 L C -0.514 176.374 176.870 0.031 0.000 1.073 229 L CA 2.288 57.140 54.840 0.020 0.000 0.745 229 L CB -1.995 40.067 42.059 0.004 0.000 0.894 229 L HN 0.060 nan 8.230 nan 0.000 0.432 230 P HA -0.222 nan 4.420 nan 0.000 0.216 230 P C 1.228 178.579 177.300 0.085 0.000 1.150 230 P CA 1.449 64.586 63.100 0.062 0.000 0.837 230 P CB -0.261 31.491 31.700 0.088 0.000 0.786 231 Y N 0.466 120.784 120.300 0.031 0.000 2.114 231 Y HA -0.170 4.481 4.550 0.169 0.000 0.284 231 Y C 1.989 177.901 175.900 0.020 0.000 1.143 231 Y CA 1.441 59.563 58.100 0.037 0.000 1.135 231 Y CB -1.224 37.276 38.460 0.066 0.000 0.980 231 Y HN -0.218 nan 8.280 nan 0.000 0.499 232 L N 0.486 121.546 121.223 -0.272 0.000 2.042 232 L HA -0.292 4.094 4.340 0.078 0.000 0.210 232 L C 2.136 178.863 176.870 -0.239 0.000 1.076 232 L CA 2.104 56.746 54.840 -0.330 0.000 0.749 232 L CB -0.795 41.200 42.059 -0.106 0.000 0.893 232 L HN 0.363 nan 8.230 nan 0.000 0.432 233 N N -0.480 118.138 118.700 -0.136 0.000 2.166 233 N HA -0.188 4.598 4.740 0.078 0.000 0.186 233 N C 1.967 177.411 175.510 -0.109 0.000 1.019 233 N CA 1.345 54.334 53.050 -0.103 0.000 0.856 233 N CB -0.098 38.353 38.487 -0.061 0.000 0.993 233 N HN 0.359 nan 8.380 nan 0.000 0.426 234 S N 0.618 116.249 115.700 -0.115 0.000 2.442 234 S HA -0.006 4.510 4.470 0.078 0.000 0.236 234 S C 1.435 175.964 174.600 -0.118 0.000 1.007 234 S CA 0.828 58.977 58.200 -0.086 0.000 0.965 234 S CB 0.092 63.272 63.200 -0.033 0.000 0.773 234 S HN 0.099 nan 8.310 nan 0.000 0.504 235 K N 0.882 121.159 120.400 -0.205 0.000 2.374 235 K HA 0.313 4.680 4.320 0.078 0.000 0.196 235 K C 1.244 177.775 176.600 -0.115 0.000 1.023 235 K CA 0.491 56.674 56.287 -0.174 0.000 1.103 235 K CB -0.298 32.036 32.500 -0.276 0.000 0.848 235 K HN 0.583 nan 8.250 nan 0.000 0.528 236 G N 1.465 110.197 108.800 -0.113 0.000 2.137 236 G HA2 -0.244 3.763 3.960 0.078 0.000 0.237 236 G HA3 -0.244 3.763 3.960 0.078 0.000 0.237 236 G C -0.145 174.690 174.900 -0.108 0.000 1.002 236 G CA 0.034 45.076 45.100 -0.097 0.000 0.702 236 G HN 0.223 nan 8.290 nan 0.000 0.515 237 L N -1.154 120.000 121.223 -0.115 0.000 2.333 237 L HA 0.719 5.106 4.340 0.078 0.000 0.269 237 L C 1.395 178.208 176.870 -0.095 0.000 1.010 237 L CA -0.606 54.174 54.840 -0.100 0.000 0.818 237 L CB 1.870 43.889 42.059 -0.067 0.000 1.306 237 L HN 1.196 nan 8.230 nan 0.000 0.430 238 A N 1.352 124.124 122.820 -0.080 0.000 2.687 238 A HA -0.223 4.144 4.320 0.078 0.000 0.299 238 A C 1.098 178.636 177.584 -0.076 0.000 1.497 238 A CA 1.377 53.379 52.037 -0.059 0.000 0.751 238 A CB -1.619 17.364 19.000 -0.028 0.000 1.048 238 A HN 0.882 nan 8.150 nan 0.000 0.464 239 K N -0.870 119.458 120.400 -0.120 0.000 2.361 239 K HA 0.078 4.445 4.320 0.078 0.000 0.196 239 K C 0.960 177.485 176.600 -0.125 0.000 1.039 239 K CA 1.206 57.419 56.287 -0.123 0.000 1.001 239 K CB 0.196 32.606 32.500 -0.149 0.000 0.795 239 K HN 0.949 nan 8.250 nan 0.000 0.495 240 R N 0.000 120.416 120.500 -0.141 0.000 2.786 240 R HA 0.000 4.387 4.340 0.078 0.000 0.208 240 R CA 0.000 56.042 56.100 -0.096 0.000 0.921 240 R CB 0.000 30.193 30.300 -0.178 0.000 0.687 240 R HN 0.000 nan 8.270 nan 0.000 0.535