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 2qiv_1_X DATA FIRST_RESID 1 DATA SEQUENCE MIDKSAFVHP TAIVEEGASI GANAHIGPFC IVGPHVEIGE GTVLKSHVVV DATA SEQUENCE NGHTKIGRDN EIYQFASIGE VNQDLKYAGE PTRVEIGDRN RIRESVTIHR DATA SEQUENCE GTVQGGGLTK VGSDNLLMIN AHIAHDCTVG NRCILANNAT LAGHVSVDDF DATA SEQUENCE AIIGGMTAVH QFCIIGAHVM VGGCSGVAQD VPPYVIAQGN HATPFGVNIE DATA SEQUENCE GLKRRGFSRE AITAIRNAYK LIYRSGKTLD EVKPEIAELA ETYPEVKAFT DATA SEQUENCE DFFARSTRGL IR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.284 176.300 -0.027 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 I N 1.435 121.984 120.570 -0.035 0.000 2.315 2 I HA 0.210 4.386 4.170 0.010 0.000 0.291 2 I C 0.180 176.279 176.117 -0.030 0.000 1.006 2 I CA -0.430 60.846 61.300 -0.039 0.000 1.265 2 I CB 0.868 38.832 38.000 -0.060 0.000 1.387 2 I HN 0.542 nan 8.210 nan 0.000 0.475 3 D N 6.318 126.706 120.400 -0.020 0.000 2.472 3 D HA -0.053 4.593 4.640 0.010 0.000 0.237 3 D C 1.149 177.442 176.300 -0.012 0.000 1.141 3 D CA 0.068 54.062 54.000 -0.012 0.000 0.875 3 D CB 1.178 41.976 40.800 -0.003 0.000 1.192 3 D HN 0.647 nan 8.370 nan 0.000 0.450 4 K N 0.685 121.080 120.400 -0.009 0.000 2.211 4 K HA -0.163 4.163 4.320 0.010 0.000 0.204 4 K C 1.492 178.095 176.600 0.005 0.000 1.047 4 K CA 1.503 57.786 56.287 -0.007 0.000 0.935 4 K CB -0.135 32.362 32.500 -0.005 0.000 0.728 4 K HN 0.254 nan 8.250 nan 0.000 0.452 5 S N -0.076 115.632 115.700 0.013 0.000 2.575 5 S HA 0.308 4.784 4.470 0.010 0.000 0.215 5 S C 0.798 175.427 174.600 0.049 0.000 0.966 5 S CA -0.398 57.820 58.200 0.029 0.000 0.911 5 S CB 0.127 63.342 63.200 0.024 0.000 0.780 5 S HN 0.400 nan 8.310 nan 0.000 0.514 6 A N 1.723 124.564 122.820 0.035 0.000 2.388 6 A HA 0.597 4.923 4.320 0.010 0.000 0.257 6 A C -0.592 177.031 177.584 0.066 0.000 1.095 6 A CA -0.491 51.574 52.037 0.046 0.000 0.791 6 A CB -0.066 18.936 19.000 0.004 0.000 1.029 6 A HN 0.543 nan 8.150 nan 0.000 0.489 7 F N 3.023 122.931 119.950 -0.070 0.000 2.415 7 F HA 0.557 5.090 4.527 0.010 0.000 0.348 7 F C -0.547 175.125 175.800 -0.212 0.000 1.119 7 F CA -0.460 57.459 58.000 -0.135 0.000 1.069 7 F CB 1.428 40.346 39.000 -0.136 0.000 1.124 7 F HN 0.265 nan 8.300 nan 0.000 0.472 8 V N 6.442 125.807 119.914 -0.915 0.000 2.376 8 V HA 0.159 4.285 4.120 0.010 0.000 0.287 8 V C -0.039 175.430 176.094 -1.042 0.000 1.015 8 V CA -0.839 61.019 62.300 -0.738 0.000 0.834 8 V CB 0.939 32.526 31.823 -0.392 0.000 1.001 8 V HN 0.713 nan 8.190 nan 0.000 0.428 9 H N 7.170 125.696 119.070 -0.907 0.000 3.001 9 H HA 0.059 4.621 4.556 0.010 0.000 0.334 9 H C -1.667 173.417 175.328 -0.405 0.000 1.034 9 H CA -0.788 54.910 56.048 -0.584 0.000 1.420 9 H CB 1.925 31.529 29.762 -0.262 0.000 1.405 9 H HN 0.367 nan 8.280 nan 0.000 0.593 10 P HA -0.157 nan 4.420 nan 0.000 0.218 10 P C 1.325 178.536 177.300 -0.148 0.000 1.146 10 P CA 2.152 65.052 63.100 -0.333 0.000 0.813 10 P CB 0.090 31.581 31.700 -0.349 0.000 0.778 11 T N -4.327 110.224 114.554 -0.005 0.000 3.067 11 T HA 0.296 4.651 4.350 0.010 0.000 0.257 11 T C 0.961 175.624 174.700 -0.061 0.000 1.105 11 T CA 0.066 62.151 62.100 -0.025 0.000 1.104 11 T CB -0.607 68.124 68.868 -0.227 0.000 0.925 11 T HN 0.029 nan 8.240 nan 0.000 0.498 12 A N 1.376 124.143 122.820 -0.089 0.000 2.407 12 A HA 0.609 4.935 4.320 0.010 0.000 0.248 12 A C 0.039 177.580 177.584 -0.073 0.000 1.082 12 A CA -0.508 51.471 52.037 -0.096 0.000 0.785 12 A CB -0.192 18.731 19.000 -0.129 0.000 1.020 12 A HN 0.598 nan 8.150 nan 0.000 0.489 13 I N 2.640 123.181 120.570 -0.048 0.000 2.371 13 I HA 0.237 4.413 4.170 0.010 0.000 0.282 13 I C -0.821 175.263 176.117 -0.054 0.000 1.031 13 I CA -0.398 60.875 61.300 -0.043 0.000 1.180 13 I CB 1.474 39.465 38.000 -0.017 0.000 1.336 13 I HN 0.235 nan 8.210 nan 0.000 0.467 14 V N 6.224 126.095 119.914 -0.072 0.000 2.311 14 V HA 0.231 4.356 4.120 0.010 0.000 0.275 14 V C 0.373 176.423 176.094 -0.073 0.000 1.022 14 V CA -0.691 61.564 62.300 -0.074 0.000 0.830 14 V CB 0.941 32.711 31.823 -0.088 0.000 1.012 14 V HN 0.653 nan 8.190 nan 0.000 0.452 15 E N 2.701 122.856 120.200 -0.074 0.000 2.373 15 E HA 0.173 4.529 4.350 0.010 0.000 0.267 15 E C -0.062 176.485 176.600 -0.089 0.000 1.032 15 E CA -0.443 55.908 56.400 -0.082 0.000 0.889 15 E CB 1.078 30.721 29.700 -0.095 0.000 0.984 15 E HN 0.633 nan 8.360 nan 0.000 0.425 16 E N 0.653 120.806 120.200 -0.079 0.000 2.529 16 E HA 0.021 4.377 4.350 0.010 0.000 0.259 16 E C 0.724 177.273 176.600 -0.085 0.000 0.966 16 E CA 1.565 57.922 56.400 -0.071 0.000 0.937 16 E CB 0.185 29.851 29.700 -0.056 0.000 0.923 16 E HN 0.671 nan 8.360 nan 0.000 0.468 17 G N 2.577 111.336 108.800 -0.068 0.000 2.278 17 G HA2 -0.199 3.767 3.960 0.010 0.000 0.210 17 G HA3 -0.199 3.767 3.960 0.010 0.000 0.210 17 G C 0.379 175.244 174.900 -0.058 0.000 1.000 17 G CA -0.048 45.014 45.100 -0.063 0.000 0.635 17 G HN 0.960 nan 8.290 nan 0.000 0.495 18 A N 0.369 123.145 122.820 -0.073 0.000 2.498 18 A HA 0.645 4.971 4.320 0.010 0.000 0.239 18 A C 0.701 178.263 177.584 -0.036 0.000 1.068 18 A CA 1.304 53.306 52.037 -0.057 0.000 0.766 18 A CB 0.664 19.625 19.000 -0.066 0.000 1.003 18 A HN 1.515 nan 8.150 nan 0.000 0.497 19 S N 2.053 117.740 115.700 -0.021 0.000 2.438 19 S HA 0.577 5.053 4.470 0.010 0.000 0.316 19 S C -0.577 174.015 174.600 -0.014 0.000 1.084 19 S CA -0.641 57.551 58.200 -0.013 0.000 1.107 19 S CB -0.178 63.022 63.200 0.000 0.000 0.981 19 S HN 0.455 nan 8.310 nan 0.000 0.466 20 I N 4.694 125.252 120.570 -0.019 0.000 2.389 20 I HA 0.397 4.573 4.170 0.010 0.000 0.288 20 I C 1.111 177.223 176.117 -0.009 0.000 0.999 20 I CA -0.530 60.760 61.300 -0.017 0.000 1.129 20 I CB 0.714 38.695 38.000 -0.032 0.000 1.288 20 I HN 0.719 nan 8.210 nan 0.000 0.444 21 G N 4.016 112.816 108.800 -0.000 0.000 2.616 21 G HA2 0.506 4.471 3.960 0.010 0.000 0.268 21 G HA3 0.506 4.471 3.960 0.010 0.000 0.268 21 G C 0.061 174.967 174.900 0.009 0.000 1.213 21 G CA -0.433 44.670 45.100 0.004 0.000 0.926 21 G HN 0.786 nan 8.290 nan 0.000 0.523 22 A N 0.129 122.955 122.820 0.010 0.000 2.540 22 A HA 0.297 4.623 4.320 0.010 0.000 0.239 22 A C 1.179 178.777 177.584 0.024 0.000 1.061 22 A CA 0.384 52.431 52.037 0.015 0.000 0.758 22 A CB -0.168 18.839 19.000 0.012 0.000 0.991 22 A HN 0.988 nan 8.150 nan 0.000 0.502 23 N N -1.344 117.376 118.700 0.035 0.000 2.681 23 N HA -0.220 4.526 4.740 0.010 0.000 0.250 23 N C 0.343 175.892 175.510 0.066 0.000 1.133 23 N CA 1.169 54.248 53.050 0.049 0.000 0.732 23 N CB -1.528 36.978 38.487 0.032 0.000 1.107 23 N HN 1.154 nan 8.380 nan 0.000 0.559 24 A N -0.006 122.852 122.820 0.063 0.000 2.386 24 A HA 0.378 4.703 4.320 0.010 0.000 0.248 24 A C 0.134 177.805 177.584 0.145 0.000 1.082 24 A CA 0.093 52.176 52.037 0.078 0.000 0.789 24 A CB 0.352 19.376 19.000 0.041 0.000 1.025 24 A HN 0.442 nan 8.150 nan 0.000 0.490 25 H N 1.186 120.288 119.070 0.053 0.000 2.800 25 H HA 0.501 5.063 4.556 0.010 0.000 0.322 25 H C -1.209 174.170 175.328 0.085 0.000 0.979 25 H CA -0.732 55.388 56.048 0.119 0.000 1.277 25 H CB 0.614 30.413 29.762 0.061 0.000 1.484 25 H HN 0.394 nan 8.280 nan 0.000 0.512 26 I N 5.412 125.909 120.570 -0.122 0.000 2.330 26 I HA 0.285 4.460 4.170 0.010 0.000 0.286 26 I C 1.268 177.295 176.117 -0.150 0.000 1.025 26 I CA -0.146 61.092 61.300 -0.103 0.000 1.197 26 I CB 0.554 38.479 38.000 -0.126 0.000 1.358 26 I HN 0.760 nan 8.210 nan 0.000 0.467 27 G N 7.797 116.583 108.800 -0.024 0.000 2.588 27 G HA2 0.427 4.393 3.960 0.010 0.000 0.278 27 G HA3 0.427 4.393 3.960 0.010 0.000 0.278 27 G C -2.690 172.065 174.900 -0.242 0.000 1.307 27 G CA -0.999 44.088 45.100 -0.023 0.000 1.016 27 G HN 0.328 nan 8.290 nan 0.000 0.503 28 P HA 0.158 nan 4.420 nan 0.000 0.266 28 P C -0.412 176.427 177.300 -0.768 0.000 1.195 28 P CA 0.147 62.598 63.100 -1.083 0.000 0.768 28 P CB 0.024 30.867 31.700 -1.427 0.000 0.838 29 F N -1.545 118.241 119.950 -0.273 0.000 3.034 29 F HA -0.246 4.287 4.527 0.010 0.000 0.286 29 F C 0.487 176.177 175.800 -0.183 0.000 0.804 29 F CA -0.208 57.641 58.000 -0.251 0.000 1.161 29 F CB -2.778 35.964 39.000 -0.431 0.000 1.317 29 F HN 0.207 nan 8.300 nan 0.000 0.453 30 C N 1.651 120.914 119.300 -0.061 0.000 2.534 30 C HA 0.686 5.152 4.460 0.010 0.000 0.385 30 C C 1.022 176.009 174.990 -0.005 0.000 1.264 30 C CA -0.611 58.392 59.018 -0.024 0.000 2.342 30 C CB 0.576 28.284 27.740 -0.053 0.000 2.564 30 C HN 0.285 nan 8.230 nan 0.000 0.603 31 I N 2.428 123.005 120.570 0.012 0.000 2.418 31 I HA 0.427 4.603 4.170 0.010 0.000 0.287 31 I C -0.763 175.350 176.117 -0.006 0.000 1.008 31 I CA -0.243 61.061 61.300 0.005 0.000 1.104 31 I CB 1.407 39.422 38.000 0.025 0.000 1.264 31 I HN 0.254 nan 8.210 nan 0.000 0.438 32 V N 5.293 125.191 119.914 -0.026 0.000 2.407 32 V HA 0.503 4.629 4.120 0.010 0.000 0.291 32 V C 0.717 176.780 176.094 -0.052 0.000 1.018 32 V CA -0.599 61.681 62.300 -0.034 0.000 0.842 32 V CB 1.449 33.247 31.823 -0.042 0.000 0.996 32 V HN 0.886 nan 8.190 nan 0.000 0.426 33 G N 5.168 113.935 108.800 -0.055 0.000 2.634 33 G HA2 0.356 4.322 3.960 0.010 0.000 0.255 33 G HA3 0.356 4.322 3.960 0.010 0.000 0.255 33 G C -1.070 173.737 174.900 -0.154 0.000 1.205 33 G CA -0.818 44.224 45.100 -0.096 0.000 0.884 33 G HN 0.564 nan 8.290 nan 0.000 0.549 34 P HA -0.046 nan 4.420 nan 0.000 0.229 34 P C 0.374 177.434 177.300 -0.400 0.000 1.160 34 P CA 1.181 64.066 63.100 -0.359 0.000 0.777 34 P CB 0.101 31.504 31.700 -0.495 0.000 0.814 35 H N -1.449 117.529 119.070 -0.153 0.000 2.505 35 H HA 0.251 4.813 4.556 0.010 0.000 0.286 35 H C 0.106 175.361 175.328 -0.121 0.000 1.072 35 H CA -0.632 55.294 56.048 -0.204 0.000 1.141 35 H CB 0.243 29.663 29.762 -0.570 0.000 1.550 35 H HN -0.114 nan 8.280 nan 0.000 0.547 36 V N 1.477 121.382 119.914 -0.015 0.000 2.481 36 V HA 0.150 4.276 4.120 0.010 0.000 0.286 36 V C 0.163 176.260 176.094 0.004 0.000 1.042 36 V CA -0.621 61.679 62.300 -0.000 0.000 0.928 36 V CB 1.831 33.644 31.823 -0.016 0.000 0.986 36 V HN 0.385 nan 8.190 nan 0.000 0.462 37 E N 4.551 124.761 120.200 0.016 0.000 2.176 37 E HA 0.587 4.943 4.350 0.010 0.000 0.267 37 E C -1.186 175.419 176.600 0.008 0.000 0.893 37 E CA -0.424 55.984 56.400 0.013 0.000 0.761 37 E CB 2.375 32.088 29.700 0.022 0.000 1.133 37 E HN 0.536 nan 8.360 nan 0.000 0.409 38 I N 2.477 123.049 120.570 0.003 0.000 2.389 38 I HA 0.316 4.492 4.170 0.010 0.000 0.288 38 I C 0.685 176.805 176.117 0.005 0.000 0.999 38 I CA -0.589 60.713 61.300 0.003 0.000 1.129 38 I CB 1.738 39.738 38.000 -0.001 0.000 1.288 38 I HN 0.545 nan 8.210 nan 0.000 0.444 39 G N 4.082 112.886 108.800 0.007 0.000 2.616 39 G HA2 0.131 4.096 3.960 0.010 0.000 0.268 39 G HA3 0.131 4.096 3.960 0.010 0.000 0.268 39 G C -0.217 174.689 174.900 0.009 0.000 1.213 39 G CA -0.411 44.693 45.100 0.007 0.000 0.926 39 G HN 0.698 nan 8.290 nan 0.000 0.523 40 E N -0.477 119.728 120.200 0.009 0.000 2.558 40 E HA 0.258 4.614 4.350 0.010 0.000 0.255 40 E C 1.444 178.052 176.600 0.012 0.000 0.968 40 E CA 1.034 57.440 56.400 0.011 0.000 0.939 40 E CB -0.164 29.541 29.700 0.009 0.000 0.921 40 E HN 1.045 nan 8.360 nan 0.000 0.477 41 G N 3.401 112.212 108.800 0.019 0.000 2.184 41 G HA2 -0.289 3.676 3.960 0.010 0.000 0.264 41 G HA3 -0.289 3.676 3.960 0.010 0.000 0.264 41 G C 0.441 175.351 174.900 0.016 0.000 0.975 41 G CA 0.451 45.562 45.100 0.017 0.000 0.642 41 G HN 0.614 nan 8.290 nan 0.000 0.536 42 T N 0.731 115.296 114.554 0.018 0.000 2.901 42 T HA 0.455 4.811 4.350 0.010 0.000 0.301 42 T C 0.368 175.084 174.700 0.027 0.000 1.012 42 T CA 0.244 62.351 62.100 0.012 0.000 1.135 42 T CB 1.944 70.817 68.868 0.009 0.000 0.936 42 T HN 0.453 nan 8.240 nan 0.000 0.539 43 V N 5.135 125.050 119.914 0.001 0.000 2.448 43 V HA 0.385 4.511 4.120 0.010 0.000 0.295 43 V C -0.586 175.493 176.094 -0.024 0.000 1.025 43 V CA -0.866 61.439 62.300 0.008 0.000 0.859 43 V CB 1.506 33.279 31.823 -0.083 0.000 0.988 43 V HN 0.583 nan 8.190 nan 0.000 0.431 44 L N 6.404 127.643 121.223 0.028 0.000 2.277 44 L HA 0.484 4.830 4.340 0.010 0.000 0.284 44 L C 1.379 178.248 176.870 -0.003 0.000 1.028 44 L CA 0.015 54.847 54.840 -0.012 0.000 0.835 44 L CB 1.170 43.228 42.059 -0.002 0.000 1.215 44 L HN 0.476 nan 8.230 nan 0.000 0.425 45 K N 1.448 121.780 120.400 -0.113 0.000 1.978 45 K HA -0.011 4.315 4.320 0.010 0.000 0.214 45 K C 0.562 177.126 176.600 -0.059 0.000 1.049 45 K CA 1.322 57.529 56.287 -0.134 0.000 0.939 45 K CB -0.086 32.250 32.500 -0.274 0.000 0.721 45 K HN 0.765 nan 8.250 nan 0.000 0.441 46 S N -2.456 113.200 115.700 -0.072 0.000 2.633 46 S HA 0.247 4.723 4.470 0.010 0.000 0.271 46 S C -0.894 173.685 174.600 -0.035 0.000 1.112 46 S CA -0.682 57.470 58.200 -0.080 0.000 0.828 46 S CB 0.692 63.889 63.200 -0.005 0.000 1.086 46 S HN 0.446 nan 8.310 nan 0.000 0.461 47 H N -1.646 117.416 119.070 -0.013 0.000 2.655 47 H HA -0.095 4.467 4.556 0.010 0.000 0.313 47 H C -0.250 175.062 175.328 -0.027 0.000 1.141 47 H CA 0.885 56.934 56.048 0.001 0.000 1.138 47 H CB -2.060 27.627 29.762 -0.125 0.000 1.446 47 H HN 0.649 nan 8.280 nan 0.000 0.415 48 V N 0.671 120.618 119.914 0.055 0.000 2.435 48 V HA 0.380 4.506 4.120 0.010 0.000 0.290 48 V C 0.489 176.621 176.094 0.063 0.000 1.030 48 V CA -0.806 61.526 62.300 0.053 0.000 0.881 48 V CB 2.170 34.003 31.823 0.017 0.000 0.983 48 V HN 0.114 nan 8.190 nan 0.000 0.445 49 V N 5.736 125.698 119.914 0.080 0.000 2.347 49 V HA 0.452 4.577 4.120 0.010 0.000 0.280 49 V C -0.284 175.843 176.094 0.056 0.000 1.021 49 V CA -0.397 61.944 62.300 0.068 0.000 0.847 49 V CB 1.698 33.572 31.823 0.085 0.000 0.990 49 V HN 0.626 nan 8.190 nan 0.000 0.444 50 V N 6.001 125.936 119.914 0.035 0.000 2.444 50 V HA 0.627 4.753 4.120 0.010 0.000 0.294 50 V C -0.296 175.808 176.094 0.017 0.000 1.022 50 V CA -0.592 61.724 62.300 0.028 0.000 0.850 50 V CB 1.556 33.389 31.823 0.017 0.000 0.992 50 V HN 1.066 nan 8.190 nan 0.000 0.426 51 N N 3.084 121.799 118.700 0.025 0.000 3.387 51 N HA 0.875 5.621 4.740 0.010 0.000 0.322 51 N C 0.137 175.664 175.510 0.028 0.000 1.588 51 N CA 0.057 53.115 53.050 0.015 0.000 0.778 51 N CB 0.990 39.489 38.487 0.019 0.000 1.883 51 N HN 1.141 nan 8.380 nan 0.000 0.628 52 G N -1.415 107.406 108.800 0.036 0.000 2.750 52 G HA2 -0.194 3.772 3.960 0.010 0.000 0.228 52 G HA3 -0.194 3.772 3.960 0.010 0.000 0.228 52 G C -1.249 173.658 174.900 0.013 0.000 1.367 52 G CA -0.171 44.971 45.100 0.070 0.000 0.871 52 G HN 1.008 nan 8.290 nan 0.000 0.560 53 H N 0.783 119.901 119.070 0.081 0.000 3.008 53 H HA 0.544 5.106 4.556 0.010 0.000 0.268 53 H C 0.307 175.662 175.328 0.044 0.000 1.323 53 H CA 0.910 56.993 56.048 0.059 0.000 1.401 53 H CB 0.493 30.249 29.762 -0.011 0.000 1.556 53 H HN 0.553 nan 8.280 nan 0.000 0.502 54 T N 3.778 118.393 114.554 0.102 0.000 2.881 54 T HA 0.332 4.687 4.350 0.010 0.000 0.291 54 T C -0.181 174.549 174.700 0.049 0.000 0.990 54 T CA -1.052 61.087 62.100 0.065 0.000 0.976 54 T CB 1.130 70.026 68.868 0.046 0.000 0.970 54 T HN 0.412 nan 8.240 nan 0.000 0.438 55 K N 3.239 123.664 120.400 0.041 0.000 2.307 55 K HA 0.625 4.951 4.320 0.010 0.000 0.263 55 K C -0.797 175.814 176.600 0.018 0.000 0.973 55 K CA -0.559 55.745 56.287 0.029 0.000 0.846 55 K CB 1.728 34.246 32.500 0.030 0.000 1.100 55 K HN 0.501 nan 8.250 nan 0.000 0.438 56 I N 2.049 122.628 120.570 0.014 0.000 2.406 56 I HA 0.259 4.435 4.170 0.010 0.000 0.290 56 I C 0.891 177.012 176.117 0.006 0.000 0.999 56 I CA -0.577 60.727 61.300 0.008 0.000 1.124 56 I CB 1.931 39.937 38.000 0.008 0.000 1.289 56 I HN 0.727 nan 8.210 nan 0.000 0.441 57 G N 5.770 114.572 108.800 0.003 0.000 2.514 57 G HA2 0.354 4.319 3.960 0.010 0.000 0.245 57 G HA3 0.354 4.319 3.960 0.010 0.000 0.245 57 G C 0.004 174.906 174.900 0.002 0.000 1.488 57 G CA -0.525 44.576 45.100 0.002 0.000 1.063 57 G HN 0.528 nan 8.290 nan 0.000 0.557 58 R N -0.561 119.940 120.500 0.001 0.000 2.536 58 R HA 0.321 4.667 4.340 0.010 0.000 0.279 58 R C -0.529 175.770 176.300 -0.000 0.000 1.001 58 R CA -0.414 55.687 56.100 0.002 0.000 1.027 58 R CB 0.900 31.201 30.300 0.002 0.000 1.096 58 R HN 0.462 nan 8.270 nan 0.000 0.502 59 D N 0.609 121.010 120.400 0.001 0.000 2.911 59 D HA -0.188 4.458 4.640 0.010 0.000 0.227 59 D C -0.652 175.645 176.300 -0.004 0.000 1.164 59 D CA 1.046 55.044 54.000 -0.003 0.000 0.782 59 D CB -0.870 39.929 40.800 -0.003 0.000 1.094 59 D HN 0.521 nan 8.370 nan 0.000 0.425 60 N N 0.956 119.654 118.700 -0.003 0.000 2.503 60 N HA 0.181 4.927 4.740 0.010 0.000 0.267 60 N C 0.179 175.682 175.510 -0.011 0.000 1.214 60 N CA 0.378 53.427 53.050 -0.001 0.000 0.959 60 N CB 0.734 39.222 38.487 0.002 0.000 1.142 60 N HN 0.194 nan 8.380 nan 0.000 0.455 61 E N 1.567 121.766 120.200 -0.002 0.000 2.182 61 E HA 0.404 4.760 4.350 0.010 0.000 0.258 61 E C -0.591 176.003 176.600 -0.009 0.000 0.879 61 E CA -0.314 56.057 56.400 -0.048 0.000 0.754 61 E CB 1.386 31.072 29.700 -0.024 0.000 1.162 61 E HN 0.398 nan 8.360 nan 0.000 0.419 62 I N 3.460 123.987 120.570 -0.072 0.000 2.362 62 I HA 0.289 4.465 4.170 0.010 0.000 0.289 62 I C -0.592 175.483 176.117 -0.071 0.000 0.994 62 I CA -0.781 60.522 61.300 0.005 0.000 1.158 62 I CB 0.569 38.576 38.000 0.012 0.000 1.315 62 I HN 0.415 nan 8.210 nan 0.000 0.451 63 Y N 4.251 124.540 120.300 -0.018 0.000 2.326 63 Y HA 0.185 4.742 4.550 0.010 0.000 0.324 63 Y C 0.680 176.529 175.900 -0.085 0.000 1.291 63 Y CA -0.481 57.594 58.100 -0.042 0.000 1.348 63 Y CB 0.729 39.174 38.460 -0.025 0.000 1.294 63 Y HN 0.474 nan 8.280 nan 0.000 0.525 64 Q N 1.029 120.806 119.800 -0.039 0.000 2.326 64 Q HA -0.090 4.256 4.340 0.010 0.000 0.314 64 Q C -0.545 175.225 176.000 -0.382 0.000 1.091 64 Q CA 0.349 55.890 55.803 -0.437 0.000 0.974 64 Q CB -0.176 28.004 28.738 -0.931 0.000 1.220 64 Q HN 0.848 nan 8.270 nan 0.000 0.398 65 F N -2.856 117.178 119.950 0.139 0.000 2.794 65 F HA -0.245 4.288 4.527 0.010 0.000 0.335 65 F C 0.637 176.487 175.800 0.083 0.000 0.653 65 F CA 0.653 58.707 58.000 0.090 0.000 1.266 65 F CB -2.173 36.849 39.000 0.037 0.000 1.666 65 F HN 0.765 nan 8.300 nan 0.000 0.314 66 A N 0.269 123.193 122.820 0.173 0.000 2.371 66 A HA 0.651 4.976 4.320 0.010 0.000 0.257 66 A C 0.621 178.279 177.584 0.124 0.000 1.089 66 A CA 0.485 52.603 52.037 0.135 0.000 0.794 66 A CB 0.902 19.965 19.000 0.105 0.000 1.029 66 A HN 0.566 nan 8.150 nan 0.000 0.488 67 S N 1.905 117.676 115.700 0.117 0.000 2.733 67 S HA 0.565 5.041 4.470 0.010 0.000 0.307 67 S C -0.921 173.748 174.600 0.114 0.000 1.127 67 S CA -0.598 57.676 58.200 0.124 0.000 1.097 67 S CB -0.161 63.134 63.200 0.157 0.000 1.003 67 S HN 0.466 nan 8.310 nan 0.000 0.477 68 I N 4.040 124.664 120.570 0.090 0.000 2.389 68 I HA 0.517 4.693 4.170 0.010 0.000 0.288 68 I C 1.280 177.439 176.117 0.070 0.000 0.999 68 I CA -0.112 61.230 61.300 0.071 0.000 1.129 68 I CB 0.458 38.485 38.000 0.045 0.000 1.288 68 I HN 0.970 nan 8.210 nan 0.000 0.444 69 G N 4.957 113.804 108.800 0.078 0.000 2.175 69 G HA2 -0.237 3.729 3.960 0.010 0.000 0.244 69 G HA3 -0.237 3.729 3.960 0.010 0.000 0.244 69 G C 0.315 175.246 174.900 0.052 0.000 0.982 69 G CA 0.119 45.255 45.100 0.061 0.000 0.641 69 G HN 0.586 nan 8.290 nan 0.000 0.527 70 E N 0.459 120.708 120.200 0.082 0.000 2.422 70 E HA 0.430 4.786 4.350 0.010 0.000 0.260 70 E C 1.144 177.626 176.600 -0.197 0.000 1.108 70 E CA -0.170 56.225 56.400 -0.008 0.000 0.943 70 E CB 0.680 30.406 29.700 0.043 0.000 0.961 70 E HN 0.519 nan 8.360 nan 0.000 0.443 71 V N 4.427 124.211 119.914 -0.217 0.000 2.681 71 V HA -0.133 3.993 4.120 0.010 0.000 0.306 71 V C 0.600 176.335 176.094 -0.600 0.000 1.077 71 V CA 0.623 62.739 62.300 -0.305 0.000 1.224 71 V CB -0.749 31.032 31.823 -0.069 0.000 0.879 71 V HN 0.818 nan 8.190 nan 0.000 0.494 72 N N 4.462 122.805 118.700 -0.596 0.000 2.347 72 N HA 0.139 4.884 4.740 0.010 0.000 0.253 72 N C 0.241 175.640 175.510 -0.185 0.000 1.274 72 N CA -0.412 52.409 53.050 -0.381 0.000 0.941 72 N CB 0.430 38.788 38.487 -0.214 0.000 1.200 72 N HN 0.628 nan 8.380 nan 0.000 0.514 73 Q N -1.756 118.081 119.800 0.061 0.000 2.280 73 Q HA 0.087 4.433 4.340 0.010 0.000 0.201 73 Q C -0.731 175.293 176.000 0.039 0.000 0.890 73 Q CA -0.168 55.680 55.803 0.075 0.000 0.947 73 Q CB 0.137 28.968 28.738 0.155 0.000 1.081 73 Q HN 0.597 nan 8.270 nan 0.000 0.502 74 D N 0.824 121.180 120.400 -0.072 0.000 2.371 74 D HA 0.008 4.653 4.640 0.010 0.000 0.256 74 D C 0.821 177.112 176.300 -0.015 0.000 1.193 74 D CA 0.123 54.045 54.000 -0.130 0.000 0.881 74 D CB 0.957 41.439 40.800 -0.530 0.000 1.143 74 D HN 0.139 nan 8.370 nan 0.000 0.473 75 L N 3.576 124.811 121.223 0.020 0.000 2.349 75 L HA -0.155 4.191 4.340 0.010 0.000 0.220 75 L C 2.183 179.073 176.870 0.034 0.000 1.130 75 L CA 0.935 55.796 54.840 0.033 0.000 0.791 75 L CB -0.140 41.939 42.059 0.034 0.000 0.918 75 L HN 0.373 nan 8.230 nan 0.000 0.444 76 K N -0.842 119.577 120.400 0.032 0.000 2.296 76 K HA -0.113 4.213 4.320 0.010 0.000 0.200 76 K C 0.495 177.121 176.600 0.043 0.000 1.048 76 K CA 0.187 56.495 56.287 0.035 0.000 0.966 76 K CB -0.015 32.513 32.500 0.047 0.000 0.754 76 K HN 0.057 nan 8.250 nan 0.000 0.466 77 Y N 0.840 121.094 120.300 -0.077 0.000 2.511 77 Y HA 0.056 4.612 4.550 0.010 0.000 0.332 77 Y C 0.543 176.416 175.900 -0.045 0.000 1.177 77 Y CA -0.384 57.672 58.100 -0.073 0.000 1.422 77 Y CB 0.799 39.194 38.460 -0.108 0.000 1.271 77 Y HN -0.019 nan 8.280 nan 0.000 0.550 78 A N 3.663 126.036 122.820 -0.745 0.000 2.609 78 A HA 0.482 4.808 4.320 0.010 0.000 0.286 78 A C 1.113 178.324 177.584 -0.622 0.000 1.138 78 A CA 0.221 51.954 52.037 -0.507 0.000 0.960 78 A CB -0.703 18.142 19.000 -0.260 0.000 1.208 78 A HN 1.713 nan 8.150 nan 0.000 0.541 79 G N -0.109 107.949 108.800 -1.236 0.000 2.144 79 G HA2 -0.181 3.785 3.960 0.010 0.000 0.218 79 G HA3 -0.181 3.785 3.960 0.010 0.000 0.218 79 G C -0.198 174.527 174.900 -0.291 0.000 0.988 79 G CA 0.093 44.850 45.100 -0.572 0.000 0.659 79 G HN 0.532 nan 8.290 nan 0.000 0.522 80 E N 1.279 121.247 120.200 -0.387 0.000 2.415 80 E HA 0.363 4.719 4.350 0.010 0.000 0.262 80 E C -1.686 174.976 176.600 0.103 0.000 1.038 80 E CA -0.865 55.492 56.400 -0.072 0.000 0.921 80 E CB 0.713 30.386 29.700 -0.044 0.000 0.950 80 E HN 0.187 nan 8.360 nan 0.000 0.438 81 P HA -0.034 nan 4.420 nan 0.000 0.231 81 P C -0.560 176.672 177.300 -0.112 0.000 1.756 81 P CA -0.050 63.008 63.100 -0.071 0.000 0.990 81 P CB -0.650 30.860 31.700 -0.317 0.000 1.973 82 T N -0.171 114.428 114.554 0.075 0.000 2.770 82 T HA 0.465 4.821 4.350 0.010 0.000 0.281 82 T C 0.365 175.096 174.700 0.051 0.000 0.981 82 T CA -0.542 61.588 62.100 0.050 0.000 0.955 82 T CB 1.206 70.129 68.868 0.092 0.000 1.060 82 T HN 0.124 nan 8.240 nan 0.000 0.531 83 R N -0.986 119.535 120.500 0.034 0.000 2.837 83 R HA 0.742 5.088 4.340 0.010 0.000 0.271 83 R C -1.501 174.819 176.300 0.033 0.000 0.993 83 R CA -0.892 55.239 56.100 0.052 0.000 0.931 83 R CB 2.481 32.801 30.300 0.033 0.000 1.206 83 R HN 0.497 nan 8.270 nan 0.000 0.474 84 V N 1.395 121.334 119.914 0.042 0.000 2.656 84 V HA 0.386 4.512 4.120 0.010 0.000 0.307 84 V C -0.765 175.342 176.094 0.021 0.000 1.051 84 V CA -0.725 61.587 62.300 0.020 0.000 0.893 84 V CB 2.017 33.853 31.823 0.021 0.000 0.999 84 V HN 0.714 nan 8.190 nan 0.000 0.426 85 E N 4.229 124.432 120.200 0.005 0.000 2.199 85 E HA 0.663 5.019 4.350 0.010 0.000 0.265 85 E C -1.411 175.184 176.600 -0.008 0.000 0.882 85 E CA -0.495 55.907 56.400 0.003 0.000 0.759 85 E CB 2.631 32.332 29.700 0.001 0.000 1.148 85 E HN 0.525 nan 8.360 nan 0.000 0.412 86 I N 2.127 122.695 120.570 -0.005 0.000 2.498 86 I HA 0.344 4.520 4.170 0.010 0.000 0.290 86 I C 0.789 176.900 176.117 -0.010 0.000 1.032 86 I CA -0.595 60.698 61.300 -0.012 0.000 1.073 86 I CB 1.943 39.938 38.000 -0.008 0.000 1.251 86 I HN 0.613 nan 8.210 nan 0.000 0.426 87 G N 4.433 113.222 108.800 -0.018 0.000 2.679 87 G HA2 0.190 4.156 3.960 0.010 0.000 0.202 87 G HA3 0.190 4.156 3.960 0.010 0.000 0.202 87 G C -0.516 174.375 174.900 -0.015 0.000 1.566 87 G CA -0.150 44.940 45.100 -0.018 0.000 1.074 87 G HN 0.539 nan 8.290 nan 0.000 0.564 88 D N -0.677 119.712 120.400 -0.018 0.000 2.269 88 D HA 0.446 5.091 4.640 0.010 0.000 0.244 88 D C 0.173 176.464 176.300 -0.016 0.000 0.992 88 D CA -0.511 53.481 54.000 -0.013 0.000 0.894 88 D CB 1.568 42.362 40.800 -0.011 0.000 1.248 88 D HN 0.413 nan 8.370 nan 0.000 0.468 89 R N 0.110 120.604 120.500 -0.009 0.000 3.641 89 R HA -0.150 4.196 4.340 0.010 0.000 0.286 89 R C -0.271 176.025 176.300 -0.007 0.000 1.153 89 R CA 0.397 56.493 56.100 -0.007 0.000 0.775 89 R CB -1.570 28.725 30.300 -0.009 0.000 1.215 89 R HN 0.414 nan 8.270 nan 0.000 0.474 90 N N 1.189 119.886 118.700 -0.005 0.000 2.530 90 N HA 0.184 4.929 4.740 0.010 0.000 0.277 90 N C -0.115 175.411 175.510 0.026 0.000 1.168 90 N CA -0.152 52.897 53.050 -0.002 0.000 0.979 90 N CB 0.826 39.309 38.487 -0.008 0.000 1.141 90 N HN 0.125 nan 8.380 nan 0.000 0.459 91 R N 1.683 122.205 120.500 0.037 0.000 2.275 91 R HA 0.460 4.806 4.340 0.010 0.000 0.326 91 R C -0.448 175.902 176.300 0.083 0.000 0.973 91 R CA -0.347 55.806 56.100 0.089 0.000 0.854 91 R CB 0.717 31.067 30.300 0.083 0.000 1.156 91 R HN 0.472 nan 8.270 nan 0.000 0.487 92 I N 4.378 125.028 120.570 0.133 0.000 2.359 92 I HA 0.320 4.496 4.170 0.010 0.000 0.284 92 I C 0.339 176.564 176.117 0.179 0.000 1.018 92 I CA -0.755 60.608 61.300 0.105 0.000 1.173 92 I CB 0.677 38.721 38.000 0.073 0.000 1.326 92 I HN 0.301 nan 8.210 nan 0.000 0.462 93 R N 3.664 124.205 120.500 0.067 0.000 2.574 93 R HA 0.341 4.687 4.340 0.010 0.000 0.266 93 R C -0.087 176.249 176.300 0.060 0.000 1.157 93 R CA -0.934 55.147 56.100 -0.030 0.000 1.187 93 R CB 0.283 30.481 30.300 -0.169 0.000 1.179 93 R HN 0.430 nan 8.270 nan 0.000 0.600 94 E N 0.506 120.726 120.200 0.034 0.000 2.502 94 E HA -0.025 4.331 4.350 0.010 0.000 0.261 94 E C 0.103 176.784 176.600 0.136 0.000 0.974 94 E CA 0.763 57.246 56.400 0.139 0.000 0.936 94 E CB 0.109 29.909 29.700 0.166 0.000 0.926 94 E HN 0.540 nan 8.360 nan 0.000 0.459 95 S N -0.678 115.138 115.700 0.194 0.000 3.127 95 S HA -0.183 4.293 4.470 0.010 0.000 0.281 95 S C 0.431 175.089 174.600 0.095 0.000 1.293 95 S CA 0.550 58.842 58.200 0.153 0.000 1.156 95 S CB -1.473 61.793 63.200 0.110 0.000 1.389 95 S HN 0.366 nan 8.310 nan 0.000 0.672 96 V N 2.952 122.915 119.914 0.082 0.000 2.673 96 V HA 0.318 4.444 4.120 0.010 0.000 0.303 96 V C 1.038 177.163 176.094 0.052 0.000 1.046 96 V CA 1.024 63.354 62.300 0.051 0.000 1.126 96 V CB 0.989 32.834 31.823 0.036 0.000 0.934 96 V HN 0.613 nan 8.190 nan 0.000 0.487 97 T N 3.540 118.110 114.554 0.026 0.000 2.824 97 T HA 0.770 5.126 4.350 0.010 0.000 0.282 97 T C -0.804 173.813 174.700 -0.139 0.000 0.993 97 T CA -0.556 61.537 62.100 -0.010 0.000 0.967 97 T CB 1.245 70.111 68.868 -0.003 0.000 0.960 97 T HN 0.348 nan 8.240 nan 0.000 0.441 98 I N 3.107 123.620 120.570 -0.095 0.000 2.439 98 I HA 0.333 4.509 4.170 0.010 0.000 0.283 98 I C -0.087 176.042 176.117 0.019 0.000 1.023 98 I CA -0.838 60.389 61.300 -0.123 0.000 1.100 98 I CB 1.363 39.326 38.000 -0.062 0.000 1.238 98 I HN 0.696 nan 8.210 nan 0.000 0.445 99 H N 5.067 124.079 119.070 -0.097 0.000 2.479 99 H HA 0.432 4.994 4.556 0.010 0.000 0.335 99 H C -0.018 175.253 175.328 -0.095 0.000 1.142 99 H CA -1.103 54.904 56.048 -0.069 0.000 1.234 99 H CB 1.440 31.183 29.762 -0.032 0.000 1.503 99 H HN 0.536 nan 8.280 nan 0.000 0.510 100 R N 1.572 122.076 120.500 0.007 0.000 2.784 100 R HA 0.198 4.544 4.340 0.010 0.000 0.266 100 R C 0.400 176.641 176.300 -0.098 0.000 1.044 100 R CA -0.206 55.858 56.100 -0.061 0.000 1.151 100 R CB 0.234 30.477 30.300 -0.095 0.000 1.037 100 R HN 0.613 nan 8.270 nan 0.000 0.478 101 G N 0.184 108.949 108.800 -0.057 0.000 2.611 101 G HA2 0.306 4.272 3.960 0.010 0.000 0.273 101 G HA3 0.306 4.272 3.960 0.010 0.000 0.273 101 G C -0.532 174.342 174.900 -0.044 0.000 1.305 101 G CA -0.188 44.896 45.100 -0.026 0.000 1.010 101 G HN 0.820 nan 8.290 nan 0.000 0.509 102 T N -3.492 111.088 114.554 0.044 0.000 2.908 102 T HA 0.406 4.762 4.350 0.010 0.000 0.290 102 T C 1.154 175.937 174.700 0.137 0.000 1.034 102 T CA -0.471 61.701 62.100 0.120 0.000 1.010 102 T CB 1.696 70.613 68.868 0.082 0.000 1.068 102 T HN 0.199 nan 8.240 nan 0.000 0.481 103 V N 1.928 121.927 119.914 0.142 0.000 2.332 103 V HA -0.212 3.914 4.120 0.010 0.000 0.248 103 V C 2.822 178.976 176.094 0.101 0.000 1.055 103 V CA 1.986 64.342 62.300 0.094 0.000 1.038 103 V CB -1.052 30.808 31.823 0.061 0.000 0.651 103 V HN 0.876 nan 8.190 nan 0.000 0.450 104 Q N 0.573 120.446 119.800 0.121 0.000 2.135 104 Q HA -0.089 4.257 4.340 0.010 0.000 0.204 104 Q C 2.110 178.222 176.000 0.186 0.000 0.981 104 Q CA 1.702 57.586 55.803 0.135 0.000 0.856 104 Q CB -0.597 28.226 28.738 0.143 0.000 0.902 104 Q HN 0.662 nan 8.270 nan 0.000 0.425 105 G N -2.029 106.929 108.800 0.263 0.000 3.284 105 G HA2 0.388 4.354 3.960 0.010 0.000 0.236 105 G HA3 0.388 4.354 3.960 0.010 0.000 0.236 105 G C 0.718 175.747 174.900 0.215 0.000 1.158 105 G CA 0.193 45.508 45.100 0.357 0.000 0.774 105 G HN 0.465 nan 8.290 nan 0.000 0.545 106 G N -1.357 107.526 108.800 0.139 0.000 2.231 106 G HA2 0.213 4.179 3.960 0.010 0.000 0.206 106 G HA3 0.213 4.179 3.960 0.010 0.000 0.206 106 G C 1.187 176.125 174.900 0.063 0.000 0.996 106 G CA 0.780 45.934 45.100 0.090 0.000 0.645 106 G HN 1.791 nan 8.290 nan 0.000 0.498 107 G N -1.371 107.470 108.800 0.068 0.000 2.179 107 G HA2 0.061 4.027 3.960 0.010 0.000 0.260 107 G HA3 0.061 4.027 3.960 0.010 0.000 0.260 107 G C 0.180 175.096 174.900 0.026 0.000 0.977 107 G CA 0.959 46.087 45.100 0.047 0.000 0.641 107 G HN 1.950 nan 8.290 nan 0.000 0.533 108 L N 1.048 122.284 121.223 0.021 0.000 2.436 108 L HA 0.787 5.133 4.340 0.010 0.000 0.268 108 L C -0.294 176.566 176.870 -0.017 0.000 0.974 108 L CA -0.317 54.526 54.840 0.004 0.000 0.826 108 L CB 2.206 44.269 42.059 0.007 0.000 1.291 108 L HN 0.052 nan 8.230 nan 0.000 0.406 109 T N 4.413 118.950 114.554 -0.028 0.000 2.771 109 T HA 0.457 4.813 4.350 0.010 0.000 0.281 109 T C -0.665 174.008 174.700 -0.044 0.000 0.982 109 T CA -0.438 61.628 62.100 -0.056 0.000 0.978 109 T CB 0.944 69.771 68.868 -0.070 0.000 0.930 109 T HN 0.522 nan 8.240 nan 0.000 0.447 110 K N 2.693 123.062 120.400 -0.052 0.000 2.324 110 K HA 0.707 5.032 4.320 0.010 0.000 0.253 110 K C -1.575 174.993 176.600 -0.053 0.000 0.932 110 K CA -0.692 55.570 56.287 -0.040 0.000 0.799 110 K CB 1.421 33.904 32.500 -0.029 0.000 1.154 110 K HN 0.349 nan 8.250 nan 0.000 0.425 111 V N 3.091 122.977 119.914 -0.047 0.000 2.588 111 V HA 0.410 4.536 4.120 0.010 0.000 0.304 111 V C 0.744 176.810 176.094 -0.047 0.000 1.042 111 V CA -0.625 61.642 62.300 -0.054 0.000 0.877 111 V CB 1.569 33.359 31.823 -0.054 0.000 0.996 111 V HN 1.056 nan 8.190 nan 0.000 0.425 112 G N 3.177 111.942 108.800 -0.058 0.000 2.935 112 G HA2 0.400 4.366 3.960 0.010 0.000 0.157 112 G HA3 0.400 4.366 3.960 0.010 0.000 0.157 112 G C 0.044 174.908 174.900 -0.059 0.000 1.712 112 G CA -0.081 44.984 45.100 -0.058 0.000 1.071 112 G HN 0.660 nan 8.290 nan 0.000 0.539 113 S N -0.486 115.169 115.700 -0.075 0.000 2.599 113 S HA 0.479 4.955 4.470 0.010 0.000 0.294 113 S C -0.756 173.789 174.600 -0.092 0.000 1.094 113 S CA -0.326 57.834 58.200 -0.067 0.000 0.931 113 S CB 1.829 64.997 63.200 -0.053 0.000 1.093 113 S HN 0.588 nan 8.310 nan 0.000 0.488 114 D N 0.906 121.265 120.400 -0.068 0.000 2.945 114 D HA -0.136 4.510 4.640 0.010 0.000 0.225 114 D C -0.553 175.695 176.300 -0.086 0.000 1.158 114 D CA 0.798 54.755 54.000 -0.071 0.000 0.805 114 D CB -1.102 39.648 40.800 -0.085 0.000 1.098 114 D HN 0.438 nan 8.370 nan 0.000 0.426 115 N N 0.544 119.198 118.700 -0.077 0.000 2.515 115 N HA 0.406 5.152 4.740 0.010 0.000 0.279 115 N C -0.048 175.437 175.510 -0.043 0.000 1.164 115 N CA -0.403 52.602 53.050 -0.075 0.000 0.982 115 N CB 1.640 40.082 38.487 -0.076 0.000 1.170 115 N HN 0.111 nan 8.380 nan 0.000 0.474 116 L N 2.454 123.653 121.223 -0.040 0.000 2.294 116 L HA 0.429 4.775 4.340 0.010 0.000 0.283 116 L C -1.228 175.624 176.870 -0.030 0.000 1.015 116 L CA -0.310 54.514 54.840 -0.026 0.000 0.831 116 L CB 0.498 42.543 42.059 -0.023 0.000 1.217 116 L HN 0.356 nan 8.230 nan 0.000 0.420 117 L N 6.286 127.495 121.223 -0.023 0.000 2.283 117 L HA 0.443 4.789 4.340 0.010 0.000 0.281 117 L C 0.289 177.143 176.870 -0.027 0.000 1.033 117 L CA -0.274 54.551 54.840 -0.026 0.000 0.848 117 L CB 1.028 43.073 42.059 -0.023 0.000 1.226 117 L HN 0.653 nan 8.230 nan 0.000 0.429 118 M N 2.106 121.686 119.600 -0.033 0.000 2.103 118 M HA 0.285 4.771 4.480 0.010 0.000 0.291 118 M C 0.337 176.618 176.300 -0.032 0.000 1.216 118 M CA -0.537 54.737 55.300 -0.045 0.000 1.132 118 M CB 0.844 33.419 32.600 -0.042 0.000 1.396 118 M HN 0.335 nan 8.290 nan 0.000 0.479 119 I N 2.358 122.904 120.570 -0.039 0.000 2.996 119 I HA -0.233 3.943 4.170 0.010 0.000 0.310 119 I C 0.979 177.096 176.117 -0.000 0.000 1.225 119 I CA 0.681 61.971 61.300 -0.016 0.000 1.442 119 I CB -0.479 37.509 38.000 -0.020 0.000 1.334 119 I HN 0.822 nan 8.210 nan 0.000 0.550 120 N N 3.738 122.448 118.700 0.018 0.000 2.708 120 N HA -0.204 4.542 4.740 0.010 0.000 0.251 120 N C -0.100 175.422 175.510 0.021 0.000 1.123 120 N CA 0.909 53.971 53.050 0.020 0.000 0.739 120 N CB -0.552 37.940 38.487 0.008 0.000 1.113 120 N HN 0.779 nan 8.380 nan 0.000 0.561 121 A N 0.225 123.054 122.820 0.015 0.000 2.498 121 A HA 0.368 4.694 4.320 0.010 0.000 0.239 121 A C 0.143 177.749 177.584 0.037 0.000 1.068 121 A CA 0.391 52.436 52.037 0.013 0.000 0.766 121 A CB 0.162 19.154 19.000 -0.012 0.000 1.003 121 A HN 0.590 nan 8.150 nan 0.000 0.497 122 H N 1.811 120.830 119.070 -0.085 0.000 2.589 122 H HA 0.537 5.099 4.556 0.009 0.000 0.335 122 H C -1.200 174.042 175.328 -0.143 0.000 1.019 122 H CA -0.957 55.011 56.048 -0.133 0.000 1.213 122 H CB 0.718 30.399 29.762 -0.135 0.000 1.472 122 H HN 0.371 nan 8.280 nan 0.000 0.508 123 I N 5.050 125.228 120.570 -0.654 0.000 2.371 123 I HA 0.382 4.558 4.170 0.010 0.000 0.282 123 I C 0.755 176.393 176.117 -0.799 0.000 1.031 123 I CA -0.451 60.509 61.300 -0.566 0.000 1.180 123 I CB 0.119 37.939 38.000 -0.299 0.000 1.336 123 I HN 0.714 nan 8.210 nan 0.000 0.467 124 A N 5.896 128.240 122.820 -0.793 0.000 2.310 124 A HA 0.317 4.643 4.320 0.010 0.000 0.260 124 A C 0.237 177.604 177.584 -0.362 0.000 1.112 124 A CA -0.229 51.498 52.037 -0.516 0.000 0.804 124 A CB -0.184 18.620 19.000 -0.326 0.000 1.081 124 A HN 0.843 nan 8.150 nan 0.000 0.499 125 H N -0.992 117.969 119.070 -0.182 0.000 3.115 125 H HA 0.209 4.771 4.556 0.010 0.000 0.324 125 H C -0.240 174.878 175.328 -0.350 0.000 1.007 125 H CA 0.458 56.368 56.048 -0.231 0.000 1.385 125 H CB -0.125 29.495 29.762 -0.237 0.000 1.351 125 H HN 0.668 nan 8.280 nan 0.000 0.592 126 D N -0.311 119.958 120.400 -0.218 0.000 3.079 126 D HA -0.229 4.416 4.640 0.010 0.000 0.214 126 D C -0.387 175.773 176.300 -0.234 0.000 1.145 126 D CA 0.939 54.810 54.000 -0.215 0.000 0.958 126 D CB -1.813 38.838 40.800 -0.248 0.000 1.117 126 D HN 0.553 nan 8.370 nan 0.000 0.416 127 C N 0.705 119.847 119.300 -0.262 0.000 2.604 127 C HA 0.437 4.903 4.460 0.010 0.000 0.396 127 C C 1.134 176.051 174.990 -0.121 0.000 1.282 127 C CA 0.145 59.042 59.018 -0.203 0.000 2.292 127 C CB 1.004 28.603 27.740 -0.235 0.000 2.633 127 C HN 0.219 nan 8.230 nan 0.000 0.620 128 T N 2.334 116.836 114.554 -0.087 0.000 2.892 128 T HA 0.402 4.758 4.350 0.010 0.000 0.311 128 T C -0.543 174.120 174.700 -0.061 0.000 1.033 128 T CA -0.241 61.824 62.100 -0.060 0.000 0.991 128 T CB 0.886 69.736 68.868 -0.031 0.000 0.981 128 T HN 0.419 nan 8.240 nan 0.000 0.457 129 V N 3.248 123.120 119.914 -0.070 0.000 2.427 129 V HA 0.665 4.791 4.120 0.010 0.000 0.286 129 V C 1.136 177.186 176.094 -0.073 0.000 1.034 129 V CA -0.363 61.893 62.300 -0.073 0.000 0.893 129 V CB 1.573 33.346 31.823 -0.083 0.000 0.982 129 V HN 0.968 nan 8.190 nan 0.000 0.452 130 G N 4.015 112.766 108.800 -0.082 0.000 2.873 130 G HA2 0.164 4.130 3.960 0.010 0.000 0.170 130 G HA3 0.164 4.130 3.960 0.010 0.000 0.170 130 G C -0.062 174.760 174.900 -0.130 0.000 1.608 130 G CA -0.454 44.590 45.100 -0.093 0.000 1.084 130 G HN 0.616 nan 8.290 nan 0.000 0.563 131 N N 0.140 118.726 118.700 -0.191 0.000 2.370 131 N HA 0.377 5.123 4.740 0.010 0.000 0.303 131 N C 0.001 175.244 175.510 -0.446 0.000 1.103 131 N CA -0.689 52.203 53.050 -0.262 0.000 0.848 131 N CB 1.726 40.066 38.487 -0.246 0.000 1.235 131 N HN 0.352 nan 8.380 nan 0.000 0.496 132 R N -1.392 118.869 120.500 -0.399 0.000 3.875 132 R HA -0.145 4.201 4.340 0.010 0.000 0.321 132 R C -0.573 175.541 176.300 -0.311 0.000 1.196 132 R CA 0.260 56.084 56.100 -0.460 0.000 0.868 132 R CB -2.664 27.033 30.300 -1.005 0.000 1.333 132 R HN 0.611 nan 8.270 nan 0.000 0.522 133 C N 0.622 119.794 119.300 -0.213 0.000 2.520 133 C HA 0.622 5.088 4.460 0.010 0.000 0.376 133 C C 1.376 176.321 174.990 -0.075 0.000 1.268 133 C CA -0.537 58.406 59.018 -0.125 0.000 2.414 133 C CB 0.757 28.431 27.740 -0.110 0.000 2.521 133 C HN 0.287 nan 8.230 nan 0.000 0.618 134 I N 2.577 123.120 120.570 -0.045 0.000 2.447 134 I HA 0.319 4.495 4.170 0.010 0.000 0.287 134 I C -0.767 175.333 176.117 -0.028 0.000 1.023 134 I CA -0.155 61.126 61.300 -0.030 0.000 1.083 134 I CB 0.979 38.971 38.000 -0.013 0.000 1.245 134 I HN 0.290 nan 8.210 nan 0.000 0.434 135 L N 5.697 126.902 121.223 -0.031 0.000 2.276 135 L HA 0.598 4.943 4.340 0.010 0.000 0.286 135 L C 0.597 177.454 176.870 -0.023 0.000 1.024 135 L CA -0.173 54.651 54.840 -0.027 0.000 0.826 135 L CB 1.383 43.422 42.059 -0.034 0.000 1.211 135 L HN 0.689 nan 8.230 nan 0.000 0.422 136 A N 4.170 126.980 122.820 -0.017 0.000 2.267 136 A HA 0.322 4.647 4.320 0.010 0.000 0.271 136 A C 0.324 177.898 177.584 -0.016 0.000 1.131 136 A CA -0.498 51.528 52.037 -0.018 0.000 0.818 136 A CB 0.043 19.034 19.000 -0.014 0.000 1.118 136 A HN 0.744 nan 8.150 nan 0.000 0.501 137 N N 1.789 120.478 118.700 -0.018 0.000 2.292 137 N HA 0.005 4.751 4.740 0.010 0.000 0.258 137 N C 0.245 175.750 175.510 -0.008 0.000 1.261 137 N CA 1.218 54.259 53.050 -0.015 0.000 0.845 137 N CB -0.217 38.260 38.487 -0.017 0.000 1.064 137 N HN 0.565 nan 8.380 nan 0.000 0.471 138 N N -1.799 116.899 118.700 -0.004 0.000 2.828 138 N HA -0.227 4.519 4.740 0.010 0.000 0.248 138 N C -0.660 174.854 175.510 0.006 0.000 1.044 138 N CA 1.069 54.119 53.050 0.000 0.000 0.851 138 N CB -1.490 36.995 38.487 -0.004 0.000 1.136 138 N HN 0.699 nan 8.380 nan 0.000 0.572 139 A N 0.688 123.511 122.820 0.005 0.000 2.524 139 A HA 0.425 4.751 4.320 0.010 0.000 0.250 139 A C 0.527 178.122 177.584 0.019 0.000 1.078 139 A CA 0.754 52.795 52.037 0.007 0.000 0.761 139 A CB 0.280 19.278 19.000 -0.003 0.000 1.012 139 A HN 0.169 nan 8.150 nan 0.000 0.500 140 T N 4.113 118.683 114.554 0.027 0.000 2.847 140 T HA 0.502 4.858 4.350 0.010 0.000 0.291 140 T C -0.421 174.302 174.700 0.039 0.000 0.998 140 T CA -0.217 61.918 62.100 0.059 0.000 0.967 140 T CB 0.584 69.481 68.868 0.050 0.000 0.954 140 T HN 0.471 nan 8.240 nan 0.000 0.441 141 L N 2.816 124.048 121.223 0.015 0.000 2.272 141 L HA 0.726 5.072 4.340 0.010 0.000 0.289 141 L C 0.899 177.738 176.870 -0.052 0.000 1.032 141 L CA -1.049 53.761 54.840 -0.051 0.000 0.810 141 L CB 1.071 43.053 42.059 -0.127 0.000 1.205 141 L HN 0.687 nan 8.230 nan 0.000 0.422 142 A N 2.610 125.389 122.820 -0.069 0.000 2.292 142 A HA 0.581 4.907 4.320 0.010 0.000 0.265 142 A C 0.741 178.148 177.584 -0.295 0.000 1.133 142 A CA 0.204 52.171 52.037 -0.117 0.000 0.807 142 A CB 0.019 18.941 19.000 -0.130 0.000 1.102 142 A HN 0.777 nan 8.150 nan 0.000 0.502 143 G N -1.762 106.766 108.800 -0.454 0.000 2.554 143 G HA2 0.387 4.353 3.960 0.010 0.000 0.238 143 G HA3 0.387 4.353 3.960 0.010 0.000 0.238 143 G C 0.202 174.654 174.900 -0.746 0.000 1.259 143 G CA 0.642 45.127 45.100 -1.023 0.000 0.843 143 G HN 1.148 nan 8.290 nan 0.000 0.582 144 H N -2.038 116.653 119.070 -0.631 0.000 2.958 144 H HA -0.176 4.386 4.556 0.009 0.000 0.274 144 H C 0.217 175.357 175.328 -0.314 0.000 1.184 144 H CA 0.620 56.363 56.048 -0.508 0.000 1.143 144 H CB -2.229 26.963 29.762 -0.951 0.000 1.297 144 H HN 0.314 nan 8.280 nan 0.000 0.356 145 V N 1.480 121.282 119.914 -0.188 0.000 2.546 145 V HA 0.212 4.338 4.120 0.010 0.000 0.284 145 V C 0.875 176.936 176.094 -0.055 0.000 1.050 145 V CA 0.003 62.253 62.300 -0.083 0.000 0.981 145 V CB 1.890 33.659 31.823 -0.090 0.000 0.990 145 V HN 0.276 nan 8.190 nan 0.000 0.474 146 S N 3.591 119.291 115.700 0.000 0.000 2.442 146 S HA 0.568 5.043 4.470 0.010 0.000 0.297 146 S C -0.416 174.188 174.600 0.006 0.000 1.131 146 S CA -0.495 57.707 58.200 0.003 0.000 1.092 146 S CB 1.540 64.760 63.200 0.034 0.000 0.998 146 S HN 0.456 nan 8.310 nan 0.000 0.478 147 V N 4.339 124.240 119.914 -0.021 0.000 2.326 147 V HA 0.306 4.431 4.120 0.010 0.000 0.281 147 V C -0.364 175.705 176.094 -0.041 0.000 1.015 147 V CA -0.914 61.369 62.300 -0.028 0.000 0.823 147 V CB 1.331 33.127 31.823 -0.045 0.000 1.009 147 V HN 0.732 nan 8.190 nan 0.000 0.436 148 D N 2.239 122.617 120.400 -0.037 0.000 2.383 148 D HA 0.202 4.848 4.640 0.010 0.000 0.248 148 D C -0.069 176.177 176.300 -0.090 0.000 1.170 148 D CA -0.404 53.566 54.000 -0.051 0.000 0.977 148 D CB 0.627 41.403 40.800 -0.040 0.000 1.120 148 D HN 0.435 nan 8.370 nan 0.000 0.481 149 D N -0.294 120.050 120.400 -0.093 0.000 2.571 149 D HA -0.068 4.578 4.640 0.010 0.000 0.231 149 D C 0.643 176.859 176.300 -0.140 0.000 1.133 149 D CA 0.533 54.441 54.000 -0.152 0.000 0.862 149 D CB 0.028 40.807 40.800 -0.035 0.000 1.179 149 D HN 0.340 nan 8.370 nan 0.000 0.474 150 F N -1.712 118.084 119.950 -0.256 0.000 2.825 150 F HA -0.323 4.210 4.527 0.009 0.000 0.358 150 F C 1.176 176.864 175.800 -0.186 0.000 0.639 150 F CA 0.668 58.510 58.000 -0.264 0.000 1.153 150 F CB -1.785 36.914 39.000 -0.503 0.000 1.610 150 F HN 0.436 nan 8.300 nan 0.000 0.305 151 A N 1.001 123.795 122.820 -0.044 0.000 2.483 151 A HA 0.531 4.857 4.320 0.010 0.000 0.238 151 A C 0.163 177.738 177.584 -0.014 0.000 1.070 151 A CA 0.350 52.370 52.037 -0.028 0.000 0.770 151 A CB 0.206 19.177 19.000 -0.048 0.000 1.008 151 A HN 0.328 nan 8.150 nan 0.000 0.497 152 I N 2.756 123.327 120.570 0.001 0.000 2.436 152 I HA 0.284 4.460 4.170 0.010 0.000 0.289 152 I C -0.796 175.322 176.117 0.001 0.000 1.010 152 I CA -0.443 60.858 61.300 0.002 0.000 1.098 152 I CB 1.713 39.722 38.000 0.015 0.000 1.266 152 I HN 0.380 nan 8.210 nan 0.000 0.434 153 I N 5.229 125.796 120.570 -0.005 0.000 2.330 153 I HA 0.357 4.533 4.170 0.010 0.000 0.289 153 I C 0.912 177.028 176.117 -0.002 0.000 1.001 153 I CA -0.229 61.071 61.300 -0.001 0.000 1.193 153 I CB 0.903 38.900 38.000 -0.005 0.000 1.345 153 I HN 0.604 nan 8.210 nan 0.000 0.461 154 G N 4.159 112.961 108.800 0.002 0.000 2.667 154 G HA2 0.381 4.347 3.960 0.010 0.000 0.250 154 G HA3 0.381 4.347 3.960 0.010 0.000 0.250 154 G C 0.475 175.374 174.900 -0.002 0.000 1.212 154 G CA -0.366 44.733 45.100 -0.002 0.000 0.874 154 G HN 0.776 nan 8.290 nan 0.000 0.561 155 G N -0.449 108.348 108.800 -0.006 0.000 2.491 155 G HA2 0.413 4.378 3.960 0.010 0.000 0.238 155 G HA3 0.413 4.378 3.960 0.010 0.000 0.238 155 G C 0.901 175.801 174.900 -0.000 0.000 1.277 155 G CA 0.219 45.315 45.100 -0.006 0.000 0.851 155 G HN 0.955 nan 8.290 nan 0.000 0.573 156 M N -0.374 119.227 119.600 0.001 0.000 2.899 156 M HA -0.154 4.331 4.480 0.010 0.000 0.195 156 M C 0.309 176.617 176.300 0.014 0.000 0.603 156 M CA 1.036 56.339 55.300 0.006 0.000 0.712 156 M CB -3.194 29.409 32.600 0.004 0.000 2.569 156 M HN 0.459 nan 8.290 nan 0.000 0.406 157 T N 1.163 115.726 114.554 0.015 0.000 2.837 157 T HA 0.755 5.111 4.350 0.010 0.000 0.285 157 T C 0.410 175.126 174.700 0.026 0.000 0.984 157 T CA 0.160 62.275 62.100 0.024 0.000 1.049 157 T CB 1.870 70.752 68.868 0.023 0.000 0.947 157 T HN 0.443 nan 8.240 nan 0.000 0.472 158 A N 2.780 125.621 122.820 0.036 0.000 2.337 158 A HA 0.778 5.103 4.320 0.010 0.000 0.329 158 A C -0.688 176.922 177.584 0.043 0.000 1.146 158 A CA -0.643 51.417 52.037 0.037 0.000 0.800 158 A CB 1.066 20.090 19.000 0.041 0.000 1.220 158 A HN 0.660 nan 8.150 nan 0.000 0.472 159 V N 2.546 122.482 119.914 0.037 0.000 2.448 159 V HA 0.241 4.367 4.120 0.010 0.000 0.295 159 V C 0.062 176.194 176.094 0.064 0.000 1.025 159 V CA -0.485 61.845 62.300 0.051 0.000 0.859 159 V CB 1.213 33.056 31.823 0.033 0.000 0.988 159 V HN 1.048 nan 8.190 nan 0.000 0.431 160 H N 3.985 123.056 119.070 0.002 0.000 2.790 160 H HA 0.210 4.773 4.556 0.011 0.000 0.358 160 H C 0.785 176.143 175.328 0.050 0.000 1.103 160 H CA 0.011 56.072 56.048 0.022 0.000 1.426 160 H CB 0.757 30.520 29.762 0.001 0.000 1.424 160 H HN 0.776 nan 8.280 nan 0.000 0.599 161 Q N 3.172 122.837 119.800 -0.225 0.000 2.326 161 Q HA -0.075 4.271 4.340 0.010 0.000 0.314 161 Q C -0.344 175.827 176.000 0.286 0.000 1.091 161 Q CA 0.539 56.310 55.803 -0.053 0.000 0.974 161 Q CB 0.221 28.929 28.738 -0.050 0.000 1.220 161 Q HN 0.894 nan 8.270 nan 0.000 0.398 162 F N -2.065 117.958 119.950 0.121 0.000 2.748 162 F HA -0.291 4.241 4.527 0.009 0.000 0.370 162 F C 0.375 176.230 175.800 0.090 0.000 0.620 162 F CA 0.513 58.575 58.000 0.104 0.000 1.233 162 F CB -2.055 36.985 39.000 0.066 0.000 1.708 162 F HN 0.675 nan 8.300 nan 0.000 0.298 163 C N 1.879 121.320 119.300 0.234 0.000 2.657 163 C HA 0.524 4.990 4.460 0.010 0.000 0.404 163 C C 1.030 176.105 174.990 0.141 0.000 1.291 163 C CA -0.342 58.785 59.018 0.181 0.000 2.218 163 C CB 0.005 27.843 27.740 0.162 0.000 2.687 163 C HN 0.188 nan 8.230 nan 0.000 0.634 164 I N 3.973 124.644 120.570 0.167 0.000 2.378 164 I HA 0.335 4.510 4.170 0.010 0.000 0.291 164 I C -0.372 175.874 176.117 0.215 0.000 0.992 164 I CA -0.135 61.276 61.300 0.186 0.000 1.154 164 I CB 0.898 39.030 38.000 0.221 0.000 1.315 164 I HN 0.354 nan 8.210 nan 0.000 0.448 165 I N 5.724 126.367 120.570 0.122 0.000 2.291 165 I HA 0.282 4.458 4.170 0.010 0.000 0.290 165 I C 1.030 177.157 176.117 0.017 0.000 1.050 165 I CA -0.101 61.238 61.300 0.065 0.000 1.245 165 I CB 0.473 38.490 38.000 0.028 0.000 1.405 165 I HN 0.609 nan 8.210 nan 0.000 0.478 166 G N 4.648 113.408 108.800 -0.066 0.000 2.699 166 G HA2 0.349 4.315 3.960 0.010 0.000 0.246 166 G HA3 0.349 4.315 3.960 0.010 0.000 0.246 166 G C 0.278 175.053 174.900 -0.208 0.000 1.219 166 G CA -0.337 44.638 45.100 -0.209 0.000 0.866 166 G HN 0.808 nan 8.290 nan 0.000 0.572 167 A N 0.179 122.841 122.820 -0.263 0.000 2.540 167 A HA 0.385 4.711 4.320 0.010 0.000 0.239 167 A C 0.999 178.455 177.584 -0.215 0.000 1.061 167 A CA 0.537 52.437 52.037 -0.228 0.000 0.758 167 A CB -0.290 18.612 19.000 -0.164 0.000 0.991 167 A HN 1.238 nan 8.150 nan 0.000 0.502 168 H N -1.205 117.820 119.070 -0.075 0.000 3.179 168 H HA -0.157 4.404 4.556 0.009 0.000 0.250 168 H C 0.128 175.418 175.328 -0.063 0.000 1.142 168 H CA 0.749 56.770 56.048 -0.046 0.000 1.165 168 H CB -2.170 27.538 29.762 -0.089 0.000 1.253 168 H HN 0.431 nan 8.280 nan 0.000 0.325 169 V N 1.532 121.438 119.914 -0.013 0.000 2.811 169 V HA 0.090 4.216 4.120 0.010 0.000 0.302 169 V C 0.939 177.044 176.094 0.019 0.000 1.063 169 V CA 0.412 62.709 62.300 -0.006 0.000 1.088 169 V CB 1.521 33.322 31.823 -0.036 0.000 0.982 169 V HN 0.254 nan 8.190 nan 0.000 0.485 170 M N 5.381 124.998 119.600 0.028 0.000 2.078 170 M HA 0.484 4.970 4.480 0.010 0.000 0.320 170 M C -1.301 175.017 176.300 0.031 0.000 0.969 170 M CA -0.425 54.889 55.300 0.025 0.000 0.929 170 M CB 1.322 33.933 32.600 0.019 0.000 1.504 170 M HN 0.434 nan 8.290 nan 0.000 0.419 171 V N 4.841 124.771 119.914 0.027 0.000 2.383 171 V HA 0.526 4.652 4.120 0.010 0.000 0.275 171 V C 0.985 177.090 176.094 0.019 0.000 1.036 171 V CA -0.687 61.634 62.300 0.035 0.000 0.889 171 V CB 0.857 32.702 31.823 0.037 0.000 0.985 171 V HN 0.964 nan 8.190 nan 0.000 0.459 172 G N 3.400 112.208 108.800 0.014 0.000 2.636 172 G HA2 0.436 4.402 3.960 0.010 0.000 0.246 172 G HA3 0.436 4.402 3.960 0.010 0.000 0.246 172 G C 0.595 175.494 174.900 -0.002 0.000 1.216 172 G CA 0.142 45.236 45.100 -0.011 0.000 0.854 172 G HN 1.058 nan 8.290 nan 0.000 0.572 173 G N -1.893 106.900 108.800 -0.012 0.000 2.636 173 G HA2 0.344 4.310 3.960 0.010 0.000 0.246 173 G HA3 0.344 4.310 3.960 0.010 0.000 0.246 173 G C 0.824 175.725 174.900 0.000 0.000 1.216 173 G CA 0.415 45.512 45.100 -0.006 0.000 0.854 173 G HN 1.541 nan 8.290 nan 0.000 0.572 174 C N -0.099 119.205 119.300 0.007 0.000 4.268 174 C HA -0.113 4.353 4.460 0.010 0.000 0.299 174 C C 1.218 176.226 174.990 0.029 0.000 1.429 174 C CA 0.321 59.348 59.018 0.015 0.000 2.018 174 C CB -3.067 24.678 27.740 0.007 0.000 1.277 174 C HN 0.758 nan 8.230 nan 0.000 0.767 175 S N -0.670 115.053 115.700 0.038 0.000 2.704 175 S HA 0.817 5.293 4.470 0.010 0.000 0.305 175 S C 0.385 175.027 174.600 0.070 0.000 1.107 175 S CA 0.193 58.429 58.200 0.059 0.000 0.993 175 S CB 1.956 65.192 63.200 0.060 0.000 1.110 175 S HN 0.926 nan 8.310 nan 0.000 0.534 176 G N 0.777 109.634 108.800 0.095 0.000 2.782 176 G HA2 0.525 4.491 3.960 0.010 0.000 0.289 176 G HA3 0.525 4.491 3.960 0.010 0.000 0.289 176 G C -1.179 173.755 174.900 0.056 0.000 1.463 176 G CA -0.330 44.824 45.100 0.090 0.000 1.019 176 G HN 0.551 nan 8.290 nan 0.000 0.536 177 V N 2.228 122.163 119.914 0.034 0.000 2.385 177 V HA 0.473 4.599 4.120 0.010 0.000 0.269 177 V C 1.031 177.102 176.094 -0.038 0.000 1.043 177 V CA 0.404 62.716 62.300 0.020 0.000 0.906 177 V CB 1.156 33.013 31.823 0.056 0.000 0.995 177 V HN 0.906 nan 8.190 nan 0.000 0.467 178 A N 4.191 126.918 122.820 -0.155 0.000 2.324 178 A HA 0.362 4.688 4.320 0.010 0.000 0.220 178 A C 0.729 178.223 177.584 -0.149 0.000 1.209 178 A CA 0.166 52.025 52.037 -0.297 0.000 0.918 178 A CB 0.364 18.908 19.000 -0.760 0.000 0.959 178 A HN 0.742 nan 8.150 nan 0.000 0.507 179 Q N -0.350 119.438 119.800 -0.019 0.000 2.882 179 Q HA 0.307 4.652 4.340 0.010 0.000 0.315 179 Q C -1.612 174.466 176.000 0.130 0.000 1.004 179 Q CA -1.127 54.708 55.803 0.054 0.000 0.777 179 Q CB 1.056 29.833 28.738 0.065 0.000 1.506 179 Q HN 0.241 nan 8.270 nan 0.000 0.489 180 D N 0.982 121.495 120.400 0.188 0.000 2.389 180 D HA 0.191 4.837 4.640 0.010 0.000 0.247 180 D C -0.862 175.657 176.300 0.364 0.000 1.128 180 D CA 0.152 54.336 54.000 0.307 0.000 0.884 180 D CB 1.173 42.179 40.800 0.343 0.000 1.194 180 D HN 0.063 nan 8.370 nan 0.000 0.441 181 V N 4.326 124.420 119.914 0.300 0.000 2.357 181 V HA 0.245 4.371 4.120 0.010 0.000 0.284 181 V C -2.129 173.829 176.094 -0.226 0.000 1.018 181 V CA -1.785 60.589 62.300 0.123 0.000 0.841 181 V CB 1.464 33.333 31.823 0.077 0.000 0.991 181 V HN 0.348 nan 8.190 nan 0.000 0.437 182 P HA 0.146 nan 4.420 nan 0.000 0.268 182 P C -2.498 174.379 177.300 -0.704 0.000 1.208 182 P CA -0.995 61.510 63.100 -0.991 0.000 0.777 182 P CB -0.173 31.465 31.700 -0.102 0.000 0.875 183 P HA -0.073 nan 4.420 nan 0.000 0.268 183 P C -0.443 176.480 177.300 -0.627 0.000 1.208 183 P CA 0.535 63.099 63.100 -0.893 0.000 0.777 183 P CB -0.009 30.926 31.700 -1.275 0.000 0.875 184 Y N -2.851 117.331 120.300 -0.196 0.000 4.936 184 Y HA -0.244 4.311 4.550 0.009 0.000 0.260 184 Y C 0.910 176.792 175.900 -0.031 0.000 0.928 184 Y CA 0.770 58.792 58.100 -0.131 0.000 1.869 184 Y CB -2.721 35.637 38.460 -0.169 0.000 1.344 184 Y HN 0.346 nan 8.280 nan 0.000 0.521 185 V N -1.030 118.959 119.914 0.126 0.000 2.713 185 V HA 0.706 4.831 4.120 0.010 0.000 0.307 185 V C 0.618 176.770 176.094 0.097 0.000 1.052 185 V CA -1.393 61.008 62.300 0.167 0.000 0.967 185 V CB 1.949 33.969 31.823 0.328 0.000 1.019 185 V HN 0.076 nan 8.190 nan 0.000 0.459 186 I N 3.406 124.032 120.570 0.093 0.000 2.342 186 I HA 0.691 4.867 4.170 0.010 0.000 0.291 186 I C 0.480 176.704 176.117 0.178 0.000 1.010 186 I CA -0.042 61.319 61.300 0.102 0.000 1.308 186 I CB 0.852 38.901 38.000 0.082 0.000 1.400 186 I HN 1.011 nan 8.210 nan 0.000 0.488 187 A N 7.138 130.054 122.820 0.160 0.000 2.371 187 A HA 0.750 5.075 4.320 0.010 0.000 0.311 187 A C -0.666 177.035 177.584 0.195 0.000 1.068 187 A CA -0.484 51.678 52.037 0.207 0.000 0.744 187 A CB 2.482 21.563 19.000 0.135 0.000 1.239 187 A HN 0.683 nan 8.150 nan 0.000 0.435 188 Q N 0.709 120.687 119.800 0.296 0.000 2.426 188 Q HA 0.574 4.920 4.340 0.010 0.000 0.278 188 Q C -0.440 175.708 176.000 0.247 0.000 1.007 188 Q CA 0.446 56.347 55.803 0.164 0.000 0.850 188 Q CB 2.179 30.863 28.738 -0.091 0.000 1.427 188 Q HN 2.483 nan 8.270 nan 0.000 0.391 189 G N 2.534 111.419 108.800 0.141 0.000 2.462 189 G HA2 -0.110 3.856 3.960 0.010 0.000 0.685 189 G HA3 -0.110 3.856 3.960 0.010 0.000 0.685 189 G C -1.461 173.523 174.900 0.140 0.000 1.295 189 G CA -0.399 44.788 45.100 0.145 0.000 0.941 189 G HN 0.627 nan 8.290 nan 0.000 0.554 190 N N -0.140 118.642 118.700 0.137 0.000 2.581 190 N HA 0.313 5.059 4.740 0.010 0.000 0.279 190 N C -0.318 175.270 175.510 0.129 0.000 1.124 190 N CA -0.405 52.752 53.050 0.177 0.000 0.833 190 N CB 0.662 39.233 38.487 0.139 0.000 1.338 190 N HN 0.670 nan 8.380 nan 0.000 0.533 191 H N 0.885 119.986 119.070 0.051 0.000 2.690 191 H HA 0.263 4.830 4.556 0.017 0.000 0.365 191 H C 0.581 175.952 175.328 0.072 0.000 1.142 191 H CA -0.623 55.459 56.048 0.057 0.000 1.417 191 H CB 1.224 31.012 29.762 0.042 0.000 1.446 191 H HN 0.524 nan 8.280 nan 0.000 0.599 192 A N 2.243 125.186 122.820 0.204 0.000 2.477 192 A HA 0.246 4.572 4.320 0.010 0.000 0.246 192 A C 0.431 178.098 177.584 0.138 0.000 1.078 192 A CA -0.036 52.100 52.037 0.166 0.000 0.770 192 A CB -0.098 18.982 19.000 0.132 0.000 1.011 192 A HN 0.765 nan 8.150 nan 0.000 0.494 193 T N 0.523 115.157 114.554 0.134 0.000 2.916 193 T HA 0.785 5.140 4.350 0.010 0.000 0.292 193 T C -3.135 171.480 174.700 -0.142 0.000 1.055 193 T CA -2.121 59.957 62.100 -0.036 0.000 1.009 193 T CB 2.042 70.823 68.868 -0.145 0.000 1.118 193 T HN 0.441 nan 8.240 nan 0.000 0.497 194 P HA 0.370 nan 4.420 nan 0.000 0.279 194 P C -1.119 175.905 177.300 -0.460 0.000 1.239 194 P CA -0.531 62.404 63.100 -0.275 0.000 0.789 194 P CB 0.366 31.734 31.700 -0.554 0.000 0.933 195 F N 1.749 121.690 119.950 -0.015 0.000 2.688 195 F HA 0.447 4.972 4.527 -0.003 0.000 0.376 195 F C 1.317 177.042 175.800 -0.125 0.000 1.428 195 F CA 0.251 58.227 58.000 -0.040 0.000 1.156 195 F CB 0.470 39.447 39.000 -0.037 0.000 1.141 195 F HN 0.638 nan 8.300 nan 0.000 0.521 196 G N -0.145 108.551 108.800 -0.174 0.000 2.660 196 G HA2 -0.105 3.860 3.960 0.010 0.000 0.215 196 G HA3 -0.105 3.860 3.960 0.010 0.000 0.215 196 G C -1.142 173.423 174.900 -0.559 0.000 1.345 196 G CA -0.915 43.764 45.100 -0.701 0.000 0.877 196 G HN 0.089 nan 8.290 nan 0.000 0.549 197 V N 0.888 120.521 119.914 -0.468 0.000 2.567 197 V HA 0.436 4.562 4.120 0.010 0.000 0.289 197 V C 0.944 176.966 176.094 -0.120 0.000 1.049 197 V CA -0.095 62.077 62.300 -0.212 0.000 0.969 197 V CB 1.675 33.388 31.823 -0.182 0.000 0.995 197 V HN 0.803 nan 8.190 nan 0.000 0.471 198 N N 3.432 122.097 118.700 -0.059 0.000 3.127 198 N HA 0.123 4.869 4.740 0.010 0.000 0.317 198 N C 0.995 176.441 175.510 -0.106 0.000 1.242 198 N CA 0.258 53.275 53.050 -0.055 0.000 1.203 198 N CB -0.422 38.059 38.487 -0.010 0.000 1.462 198 N HN 0.673 nan 8.380 nan 0.000 0.546 199 I N -0.145 120.356 120.570 -0.115 0.000 2.163 199 I HA -0.278 3.898 4.170 0.010 0.000 0.243 199 I C 2.120 178.172 176.117 -0.108 0.000 1.085 199 I CA 1.076 62.299 61.300 -0.129 0.000 1.347 199 I CB -0.044 37.892 38.000 -0.106 0.000 1.044 199 I HN 0.367 nan 8.210 nan 0.000 0.408 200 E N 1.335 121.491 120.200 -0.074 0.000 2.077 200 E HA -0.158 4.198 4.350 0.010 0.000 0.193 200 E C 2.155 178.728 176.600 -0.045 0.000 0.989 200 E CA 1.648 58.018 56.400 -0.050 0.000 0.800 200 E CB -0.566 29.114 29.700 -0.034 0.000 0.746 200 E HN 0.409 nan 8.360 nan 0.000 0.452 201 G N 0.664 109.435 108.800 -0.048 0.000 2.421 201 G HA2 -0.232 3.734 3.960 0.010 0.000 0.216 201 G HA3 -0.232 3.734 3.960 0.010 0.000 0.216 201 G C 1.601 176.450 174.900 -0.085 0.000 1.171 201 G CA 1.005 46.088 45.100 -0.028 0.000 0.775 201 G HN 0.307 nan 8.290 nan 0.000 0.543 202 L N -0.017 121.071 121.223 -0.225 0.000 2.056 202 L HA -0.034 4.312 4.340 0.010 0.000 0.207 202 L C 2.839 179.657 176.870 -0.087 0.000 1.078 202 L CA 1.287 55.871 54.840 -0.427 0.000 0.749 202 L CB -0.401 41.206 42.059 -0.753 0.000 0.901 202 L HN 0.179 nan 8.230 nan 0.000 0.433 203 K N 0.671 121.032 120.400 -0.065 0.000 2.032 203 K HA -0.198 4.128 4.320 0.010 0.000 0.209 203 K C 2.278 178.892 176.600 0.024 0.000 1.048 203 K CA 1.573 57.857 56.287 -0.005 0.000 0.927 203 K CB 0.000 32.487 32.500 -0.023 0.000 0.712 203 K HN 0.253 nan 8.250 nan 0.000 0.441 204 R N -0.140 120.370 120.500 0.016 0.000 2.148 204 R HA -0.054 4.292 4.340 0.010 0.000 0.227 204 R C 1.906 178.238 176.300 0.054 0.000 1.103 204 R CA 1.002 57.122 56.100 0.033 0.000 0.983 204 R CB -0.035 30.285 30.300 0.033 0.000 0.874 204 R HN 0.117 nan 8.270 nan 0.000 0.451 205 R N -0.510 120.033 120.500 0.071 0.000 2.334 205 R HA 0.116 4.461 4.340 0.010 0.000 0.220 205 R C 0.659 177.016 176.300 0.094 0.000 0.917 205 R CA 0.491 56.638 56.100 0.079 0.000 1.073 205 R CB 0.858 31.172 30.300 0.025 0.000 1.056 205 R HN 0.347 nan 8.270 nan 0.000 0.506 206 G N 0.394 109.250 108.800 0.093 0.000 2.141 206 G HA2 -0.275 3.691 3.960 0.010 0.000 0.242 206 G HA3 -0.275 3.691 3.960 0.010 0.000 0.242 206 G C -0.074 174.821 174.900 -0.010 0.000 0.982 206 G CA -0.578 44.536 45.100 0.023 0.000 0.662 206 G HN 0.180 nan 8.290 nan 0.000 0.527 207 F N 2.625 122.506 119.950 -0.115 0.000 2.529 207 F HA 0.443 4.977 4.527 0.011 0.000 0.365 207 F C 1.609 177.353 175.800 -0.094 0.000 1.102 207 F CA 0.348 58.270 58.000 -0.129 0.000 1.271 207 F CB 0.864 39.744 39.000 -0.200 0.000 1.120 207 F HN 0.325 nan 8.300 nan 0.000 0.579 208 S N 3.894 119.623 115.700 0.048 0.000 2.593 208 S HA 0.178 4.654 4.470 0.010 0.000 0.269 208 S C 1.460 176.077 174.600 0.029 0.000 1.334 208 S CA -0.689 57.527 58.200 0.027 0.000 1.015 208 S CB 0.935 64.144 63.200 0.015 0.000 0.912 208 S HN 0.808 nan 8.310 nan 0.000 0.541 209 R N 0.825 121.331 120.500 0.010 0.000 2.103 209 R HA -0.176 4.170 4.340 0.010 0.000 0.242 209 R C 1.689 177.972 176.300 -0.029 0.000 1.142 209 R CA 2.155 58.249 56.100 -0.011 0.000 0.960 209 R CB -0.488 29.808 30.300 -0.007 0.000 0.858 209 R HN 0.830 nan 8.270 nan 0.000 0.439 210 E N 0.216 120.414 120.200 -0.003 0.000 2.072 210 E HA -0.117 4.239 4.350 0.010 0.000 0.191 210 E C 1.862 178.382 176.600 -0.133 0.000 0.985 210 E CA 1.480 57.870 56.400 -0.017 0.000 0.801 210 E CB -0.248 29.535 29.700 0.139 0.000 0.750 210 E HN 0.492 nan 8.360 nan 0.000 0.452 211 A N 0.674 123.478 122.820 -0.026 0.000 1.877 211 A HA -0.154 4.172 4.320 0.010 0.000 0.216 211 A C 2.260 179.775 177.584 -0.116 0.000 1.186 211 A CA 1.261 53.283 52.037 -0.025 0.000 0.620 211 A CB -0.682 18.380 19.000 0.103 0.000 0.822 211 A HN 0.196 nan 8.150 nan 0.000 0.443 212 I N -0.509 120.002 120.570 -0.099 0.000 2.226 212 I HA -0.224 3.951 4.170 0.010 0.000 0.245 212 I C 2.588 178.603 176.117 -0.170 0.000 1.100 212 I CA 1.703 62.903 61.300 -0.168 0.000 1.374 212 I CB -0.669 37.250 38.000 -0.135 0.000 1.057 212 I HN 0.243 nan 8.210 nan 0.000 0.413 213 T N 0.807 115.262 114.554 -0.165 0.000 2.684 213 T HA -0.197 4.159 4.350 0.010 0.000 0.267 213 T C 2.077 176.644 174.700 -0.222 0.000 1.036 213 T CA 1.597 63.595 62.100 -0.170 0.000 1.148 213 T CB -0.346 68.428 68.868 -0.158 0.000 0.863 213 T HN 0.493 nan 8.240 nan 0.000 0.436 214 A N 0.935 123.533 122.820 -0.369 0.000 1.902 214 A HA -0.039 4.287 4.320 0.010 0.000 0.217 214 A C 2.283 179.769 177.584 -0.162 0.000 1.181 214 A CA 1.311 53.103 52.037 -0.408 0.000 0.623 214 A CB -0.799 17.743 19.000 -0.764 0.000 0.818 214 A HN 0.528 nan 8.150 nan 0.000 0.443 215 I N -0.952 119.542 120.570 -0.126 0.000 2.226 215 I HA -0.268 3.908 4.170 0.010 0.000 0.245 215 I C 2.766 178.912 176.117 0.048 0.000 1.100 215 I CA 1.364 62.665 61.300 0.002 0.000 1.374 215 I CB -0.274 37.576 38.000 -0.251 0.000 1.057 215 I HN 0.274 nan 8.210 nan 0.000 0.413 216 R N 0.478 120.959 120.500 -0.032 0.000 2.081 216 R HA -0.141 4.205 4.340 0.010 0.000 0.235 216 R C 2.088 178.416 176.300 0.047 0.000 1.131 216 R CA 1.445 57.547 56.100 0.003 0.000 0.960 216 R CB -0.379 29.885 30.300 -0.059 0.000 0.856 216 R HN 0.383 nan 8.270 nan 0.000 0.436 217 N N 0.664 119.352 118.700 -0.019 0.000 2.188 217 N HA -0.117 4.629 4.740 0.010 0.000 0.184 217 N C 1.587 177.074 175.510 -0.037 0.000 1.018 217 N CA 1.443 54.481 53.050 -0.021 0.000 0.858 217 N CB -0.299 38.156 38.487 -0.054 0.000 0.989 217 N HN 0.218 nan 8.380 nan 0.000 0.426 218 A N 0.149 122.911 122.820 -0.097 0.000 1.898 218 A HA -0.170 4.156 4.320 0.010 0.000 0.216 218 A C 2.146 179.566 177.584 -0.273 0.000 1.181 218 A CA 1.011 52.880 52.037 -0.281 0.000 0.620 218 A CB -1.032 17.616 19.000 -0.587 0.000 0.819 218 A HN 0.401 nan 8.150 nan 0.000 0.442 219 Y N 0.773 120.961 120.300 -0.186 0.000 2.165 219 Y HA -0.258 4.296 4.550 0.007 0.000 0.286 219 Y C 2.272 178.213 175.900 0.068 0.000 1.155 219 Y CA 2.416 60.538 58.100 0.037 0.000 1.164 219 Y CB -0.148 38.406 38.460 0.156 0.000 0.978 219 Y HN 0.267 nan 8.280 nan 0.000 0.513 220 K N -0.099 120.427 120.400 0.210 0.000 2.148 220 K HA -0.141 4.185 4.320 0.010 0.000 0.204 220 K C 2.004 178.600 176.600 -0.006 0.000 1.050 220 K CA 1.478 57.844 56.287 0.131 0.000 0.942 220 K CB -0.237 32.330 32.500 0.111 0.000 0.724 220 K HN 0.357 nan 8.250 nan 0.000 0.446 221 L N 0.684 121.869 121.223 -0.063 0.000 2.046 221 L HA -0.203 4.143 4.340 0.010 0.000 0.208 221 L C 2.263 179.028 176.870 -0.175 0.000 1.077 221 L CA 1.263 56.041 54.840 -0.103 0.000 0.747 221 L CB -0.368 41.627 42.059 -0.107 0.000 0.896 221 L HN 0.164 nan 8.230 nan 0.000 0.432 222 I N -1.876 118.524 120.570 -0.282 0.000 2.202 222 I HA -0.295 3.881 4.170 0.010 0.000 0.242 222 I C 1.869 177.650 176.117 -0.560 0.000 1.091 222 I CA 1.598 62.605 61.300 -0.489 0.000 1.368 222 I CB -0.144 37.430 38.000 -0.711 0.000 1.058 222 I HN 0.166 nan 8.210 nan 0.000 0.410 223 Y N -1.040 119.096 120.300 -0.274 0.000 2.483 223 Y HA 0.199 4.756 4.550 0.012 0.000 0.258 223 Y C 2.406 178.232 175.900 -0.124 0.000 1.083 223 Y CA 0.076 58.024 58.100 -0.253 0.000 1.283 223 Y CB 0.053 38.225 38.460 -0.480 0.000 1.178 223 Y HN -0.086 nan 8.280 nan 0.000 0.515 224 R N -0.123 120.408 120.500 0.051 0.000 2.195 224 R HA -0.013 4.333 4.340 0.010 0.000 0.197 224 R C 2.234 178.543 176.300 0.015 0.000 0.990 224 R CA 1.039 57.172 56.100 0.055 0.000 1.048 224 R CB 0.061 30.412 30.300 0.085 0.000 0.997 224 R HN 0.287 nan 8.270 nan 0.000 0.502 225 S N -0.655 115.037 115.700 -0.014 0.000 2.383 225 S HA -0.037 4.438 4.470 0.010 0.000 0.229 225 S C 1.554 176.139 174.600 -0.025 0.000 1.030 225 S CA 1.352 59.538 58.200 -0.024 0.000 1.002 225 S CB -0.253 62.921 63.200 -0.044 0.000 0.829 225 S HN 0.572 nan 8.310 nan 0.000 0.467 226 G N 0.814 109.595 108.800 -0.032 0.000 2.176 226 G HA2 -0.245 3.720 3.960 0.010 0.000 0.253 226 G HA3 -0.245 3.720 3.960 0.010 0.000 0.253 226 G C 0.004 174.879 174.900 -0.042 0.000 0.979 226 G CA 0.329 45.412 45.100 -0.029 0.000 0.641 226 G HN 0.683 nan 8.290 nan 0.000 0.530 227 K N 1.136 121.501 120.400 -0.058 0.000 2.107 227 K HA 0.546 4.872 4.320 0.010 0.000 0.251 227 K C 1.194 177.742 176.600 -0.088 0.000 1.012 227 K CA 0.121 56.368 56.287 -0.066 0.000 0.920 227 K CB 0.602 33.062 32.500 -0.068 0.000 1.033 227 K HN 0.334 nan 8.250 nan 0.000 0.478 228 T N -1.108 113.395 114.554 -0.086 0.000 2.813 228 T HA 0.028 4.384 4.350 0.010 0.000 0.297 228 T C 1.158 175.771 174.700 -0.146 0.000 1.036 228 T CA -0.659 61.379 62.100 -0.103 0.000 1.044 228 T CB 0.531 69.348 68.868 -0.085 0.000 0.993 228 T HN 0.443 nan 8.240 nan 0.000 0.535 229 L N 0.710 121.824 121.223 -0.181 0.000 2.083 229 L HA -0.004 4.342 4.340 0.010 0.000 0.209 229 L C 2.057 178.769 176.870 -0.264 0.000 1.083 229 L CA 1.873 56.549 54.840 -0.273 0.000 0.752 229 L CB -1.011 40.860 42.059 -0.314 0.000 0.899 229 L HN 0.719 nan 8.230 nan 0.000 0.433 230 D N -0.477 119.812 120.400 -0.185 0.000 2.178 230 D HA -0.182 4.464 4.640 0.010 0.000 0.201 230 D C 2.058 178.291 176.300 -0.112 0.000 0.980 230 D CA 1.113 55.028 54.000 -0.142 0.000 0.842 230 D CB 0.081 40.822 40.800 -0.100 0.000 0.948 230 D HN 0.539 nan 8.370 nan 0.000 0.472 231 E N -0.013 120.124 120.200 -0.105 0.000 2.107 231 E HA -0.099 4.256 4.350 0.010 0.000 0.191 231 E C 2.200 178.751 176.600 -0.082 0.000 0.982 231 E CA 0.849 57.201 56.400 -0.080 0.000 0.809 231 E CB 0.292 29.949 29.700 -0.071 0.000 0.756 231 E HN 0.252 nan 8.360 nan 0.000 0.459 232 V N -1.594 118.250 119.914 -0.116 0.000 3.354 232 V HA 0.049 4.175 4.120 0.010 0.000 0.258 232 V C 1.742 177.785 176.094 -0.085 0.000 1.159 232 V CA 0.610 62.848 62.300 -0.104 0.000 1.125 232 V CB -0.109 31.634 31.823 -0.134 0.000 0.774 232 V HN 0.011 nan 8.190 nan 0.000 0.464 233 K N 1.667 121.991 120.400 -0.126 0.000 2.032 233 K HA -0.043 4.283 4.320 0.010 0.000 0.209 233 K C -0.014 176.608 176.600 0.036 0.000 1.048 233 K CA 2.169 58.420 56.287 -0.061 0.000 0.927 233 K CB -1.300 31.114 32.500 -0.142 0.000 0.712 233 K HN 0.515 nan 8.250 nan 0.000 0.441 234 P HA -0.142 nan 4.420 nan 0.000 0.219 234 P C 0.535 177.855 177.300 0.035 0.000 1.150 234 P CA 1.369 64.486 63.100 0.028 0.000 0.814 234 P CB 0.104 31.809 31.700 0.008 0.000 0.787 235 E N -0.119 120.091 120.200 0.018 0.000 2.072 235 E HA -0.089 4.267 4.350 0.010 0.000 0.191 235 E C 2.226 178.852 176.600 0.042 0.000 0.985 235 E CA 0.783 57.195 56.400 0.020 0.000 0.801 235 E CB -0.461 29.237 29.700 -0.004 0.000 0.750 235 E HN 0.272 nan 8.360 nan 0.000 0.452 236 I N 1.241 121.844 120.570 0.055 0.000 2.286 236 I HA -0.249 3.927 4.170 0.010 0.000 0.248 236 I C 2.539 178.738 176.117 0.137 0.000 1.115 236 I CA 0.853 62.208 61.300 0.092 0.000 1.392 236 I CB -0.230 37.860 38.000 0.150 0.000 1.065 236 I HN 0.065 nan 8.210 nan 0.000 0.418 237 A N 0.224 123.125 122.820 0.135 0.000 1.902 237 A HA -0.224 4.102 4.320 0.010 0.000 0.217 237 A C 2.234 179.877 177.584 0.099 0.000 1.181 237 A CA 1.601 53.714 52.037 0.127 0.000 0.623 237 A CB -0.523 18.543 19.000 0.109 0.000 0.818 237 A HN 0.420 nan 8.150 nan 0.000 0.443 238 E N -0.893 119.355 120.200 0.079 0.000 2.077 238 E HA -0.181 4.175 4.350 0.010 0.000 0.193 238 E C 1.921 178.571 176.600 0.084 0.000 0.989 238 E CA 1.179 57.619 56.400 0.065 0.000 0.800 238 E CB -0.225 29.505 29.700 0.049 0.000 0.746 238 E HN 0.481 nan 8.360 nan 0.000 0.452 239 L N 0.827 122.117 121.223 0.111 0.000 2.083 239 L HA -0.101 4.245 4.340 0.010 0.000 0.209 239 L C 2.141 179.142 176.870 0.218 0.000 1.083 239 L CA 1.749 56.694 54.840 0.174 0.000 0.752 239 L CB -0.471 41.679 42.059 0.153 0.000 0.899 239 L HN 0.006 nan 8.230 nan 0.000 0.433 240 A N -0.305 122.621 122.820 0.177 0.000 2.067 240 A HA -0.188 4.138 4.320 0.010 0.000 0.219 240 A C 2.062 179.713 177.584 0.112 0.000 1.158 240 A CA 1.305 53.450 52.037 0.179 0.000 0.661 240 A CB -0.667 18.441 19.000 0.180 0.000 0.801 240 A HN 0.730 nan 8.150 nan 0.000 0.452 241 E N -1.083 119.159 120.200 0.070 0.000 2.427 241 E HA -0.060 4.296 4.350 0.010 0.000 0.196 241 E C 1.236 177.808 176.600 -0.046 0.000 1.028 241 E CA 1.333 57.745 56.400 0.020 0.000 0.864 241 E CB -0.328 29.383 29.700 0.020 0.000 0.813 241 E HN 0.414 nan 8.360 nan 0.000 0.514 242 T N -0.421 114.071 114.554 -0.103 0.000 3.046 242 T HA 0.049 4.405 4.350 0.010 0.000 0.242 242 T C -0.395 174.015 174.700 -0.482 0.000 1.018 242 T CA 0.366 62.250 62.100 -0.359 0.000 1.131 242 T CB -0.011 68.519 68.868 -0.564 0.000 0.904 242 T HN 0.164 nan 8.240 nan 0.000 0.459 243 Y N 1.951 122.275 120.300 0.040 0.000 2.464 243 Y HA 0.343 4.900 4.550 0.011 0.000 0.326 243 Y C -1.941 173.998 175.900 0.065 0.000 0.969 243 Y CA -2.946 55.180 58.100 0.043 0.000 1.270 243 Y CB 1.242 39.728 38.460 0.044 0.000 1.103 243 Y HN 0.021 nan 8.280 nan 0.000 0.491 244 P HA -0.127 nan 4.420 nan 0.000 0.225 244 P C 0.456 177.854 177.300 0.163 0.000 1.148 244 P CA 1.184 64.358 63.100 0.124 0.000 0.779 244 P CB 0.546 32.287 31.700 0.067 0.000 0.780 245 E N -0.158 120.153 120.200 0.185 0.000 2.204 245 E HA -0.083 4.273 4.350 0.010 0.000 0.194 245 E C 1.957 178.752 176.600 0.324 0.000 0.989 245 E CA 0.688 57.232 56.400 0.241 0.000 0.824 245 E CB -0.987 28.841 29.700 0.213 0.000 0.756 245 E HN 0.086 nan 8.360 nan 0.000 0.477 246 V N 1.019 121.122 119.914 0.315 0.000 2.809 246 V HA -0.176 3.950 4.120 0.010 0.000 0.256 246 V C 2.127 178.471 176.094 0.417 0.000 1.080 246 V CA 1.209 63.773 62.300 0.439 0.000 1.102 246 V CB -0.376 31.649 31.823 0.338 0.000 0.705 246 V HN 0.216 nan 8.190 nan 0.000 0.475 247 K N 0.734 121.300 120.400 0.276 0.000 2.281 247 K HA -0.176 4.150 4.320 0.010 0.000 0.203 247 K C 2.136 178.835 176.600 0.164 0.000 1.046 247 K CA 1.235 57.646 56.287 0.206 0.000 0.938 247 K CB -0.209 32.382 32.500 0.151 0.000 0.737 247 K HN 0.479 nan 8.250 nan 0.000 0.458 248 A N 0.596 123.504 122.820 0.147 0.000 1.978 248 A HA -0.162 4.164 4.320 0.010 0.000 0.220 248 A C 1.755 179.239 177.584 -0.167 0.000 1.170 248 A CA 1.277 53.294 52.037 -0.034 0.000 0.636 248 A CB -0.641 18.268 19.000 -0.152 0.000 0.810 248 A HN 0.319 nan 8.150 nan 0.000 0.448 249 F N -0.258 119.659 119.950 -0.056 0.000 2.084 249 F HA -0.124 4.408 4.527 0.008 0.000 0.296 249 F C 2.970 178.429 175.800 -0.568 0.000 1.111 249 F CA 1.880 59.663 58.000 -0.362 0.000 1.224 249 F CB -0.963 37.912 39.000 -0.207 0.000 0.991 249 F HN 0.265 nan 8.300 nan 0.000 0.471 250 T N -0.998 113.606 114.554 0.085 0.000 2.788 250 T HA -0.173 4.183 4.350 0.010 0.000 0.268 250 T C 1.668 176.453 174.700 0.142 0.000 1.044 250 T CA 1.980 64.216 62.100 0.226 0.000 1.139 250 T CB -0.435 68.592 68.868 0.265 0.000 0.867 250 T HN 0.089 nan 8.240 nan 0.000 0.454 251 D N 0.148 120.600 120.400 0.087 0.000 2.144 251 D HA -0.038 4.608 4.640 0.010 0.000 0.199 251 D C 1.599 177.935 176.300 0.060 0.000 0.984 251 D CA 0.924 54.967 54.000 0.072 0.000 0.834 251 D CB -0.566 40.270 40.800 0.061 0.000 0.955 251 D HN 0.563 nan 8.370 nan 0.000 0.465 252 F N 0.660 120.524 119.950 -0.144 0.000 2.146 252 F HA -0.165 4.367 4.527 0.009 0.000 0.298 252 F C 1.880 177.668 175.800 -0.021 0.000 1.096 252 F CA 1.054 58.963 58.000 -0.150 0.000 1.275 252 F CB -0.273 38.550 39.000 -0.294 0.000 1.008 252 F HN -0.211 nan 8.300 nan 0.000 0.480 253 F N 1.158 121.110 119.950 0.003 0.000 2.161 253 F HA -0.101 4.432 4.527 0.008 0.000 0.300 253 F C 2.669 178.375 175.800 -0.157 0.000 1.089 253 F CA 0.915 58.847 58.000 -0.113 0.000 1.282 253 F CB -1.750 37.297 39.000 0.077 0.000 1.010 253 F HN 0.110 nan 8.300 nan 0.000 0.485 254 A N -0.167 122.712 122.820 0.099 0.000 2.067 254 A HA -0.143 4.183 4.320 0.010 0.000 0.219 254 A C 2.269 179.836 177.584 -0.029 0.000 1.158 254 A CA 1.330 53.390 52.037 0.039 0.000 0.661 254 A CB -0.530 18.503 19.000 0.055 0.000 0.801 254 A HN 0.362 nan 8.150 nan 0.000 0.452 255 R N -0.633 119.808 120.500 -0.098 0.000 2.189 255 R HA 0.117 4.463 4.340 0.010 0.000 0.203 255 R C 0.966 177.169 176.300 -0.161 0.000 1.012 255 R CA 0.509 56.545 56.100 -0.108 0.000 1.015 255 R CB -0.066 30.179 30.300 -0.092 0.000 0.938 255 R HN 0.350 nan 8.270 nan 0.000 0.472 256 S N 0.654 116.167 115.700 -0.312 0.000 2.525 256 S HA -0.015 4.461 4.470 0.010 0.000 0.285 256 S C 1.095 175.624 174.600 -0.120 0.000 1.283 256 S CA 0.298 58.316 58.200 -0.304 0.000 1.072 256 S CB 0.766 63.681 63.200 -0.474 0.000 0.867 256 S HN 0.436 nan 8.310 nan 0.000 0.492 257 T N 2.573 117.090 114.554 -0.061 0.000 2.958 257 T HA 0.303 4.659 4.350 0.010 0.000 0.256 257 T C 1.270 175.955 174.700 -0.026 0.000 0.983 257 T CA -0.516 61.559 62.100 -0.042 0.000 0.924 257 T CB 0.070 68.912 68.868 -0.044 0.000 1.136 257 T HN 0.528 nan 8.240 nan 0.000 0.506 258 R N 1.697 122.202 120.500 0.009 0.000 2.300 258 R HA 0.439 4.784 4.340 0.010 0.000 0.199 258 R C 1.401 177.718 176.300 0.028 0.000 0.920 258 R CA 0.706 56.821 56.100 0.025 0.000 1.046 258 R CB -0.159 30.182 30.300 0.068 0.000 0.984 258 R HN 0.644 nan 8.270 nan 0.000 0.493 259 G N 1.298 110.118 108.800 0.033 0.000 2.781 259 G HA2 -0.247 3.719 3.960 0.010 0.000 0.683 259 G HA3 -0.247 3.719 3.960 0.010 0.000 0.683 259 G C -0.527 174.446 174.900 0.123 0.000 1.390 259 G CA -0.824 44.309 45.100 0.055 0.000 0.850 259 G HN 0.117 nan 8.290 nan 0.000 0.557 260 L N 0.568 121.881 121.223 0.150 0.000 2.357 260 L HA 0.552 4.898 4.340 0.010 0.000 0.273 260 L C 1.501 178.492 176.870 0.203 0.000 1.080 260 L CA -0.996 53.985 54.840 0.236 0.000 0.803 260 L CB 1.257 43.465 42.059 0.248 0.000 1.174 260 L HN 0.729 nan 8.230 nan 0.000 0.443 261 I N 0.175 120.880 120.570 0.225 0.000 2.683 261 I HA 0.261 4.437 4.170 0.010 0.000 0.286 261 I C 0.064 176.307 176.117 0.210 0.000 1.175 261 I CA 0.204 61.608 61.300 0.173 0.000 1.429 261 I CB 0.233 38.315 38.000 0.137 0.000 1.371 261 I HN 0.652 nan 8.210 nan 0.000 0.569 262 R N 0.000 120.579 120.500 0.131 0.000 2.786 262 R HA 0.000 4.346 4.340 0.010 0.000 0.208 262 R CA 0.000 56.171 56.100 0.118 0.000 0.921 262 R CB 0.000 30.393 30.300 0.156 0.000 0.687 262 R HN 0.000 nan 8.270 nan 0.000 0.535