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 3gfh_1_B DATA FIRST_RESID 2 DATA SEQUENCE PALDLIRPSV TAMRVIASVN ADFARELKLP PHIRSLGLIS ADSDDVTYIA DATA SEQUENCE ADEATKQAMV EVVYGRSLYA GAAHGPSPTA GEVLIMLGGP NPAEVRAGLD DATA SEQUENCE AMIAHIENGA AFQWANDAQD TAFLAHVVSR TGSYLSSTAG ITLGDPMAYL DATA SEQUENCE VAPPLEATYG IDAALKSADV QLATYVPPPS ETNYSAAFLT GSQAACKAAC DATA SEQUENCE NAFTDAVLEI ARNP 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.362 177.300 0.103 0.000 1.155 2 P CA 0.000 63.121 63.100 0.035 0.000 0.800 2 P CB 0.000 31.695 31.700 -0.009 0.000 0.726 3 A N 1.495 124.375 122.820 0.100 0.000 2.573 3 A HA -0.172 4.148 4.320 -0.000 0.000 0.211 3 A C 0.781 178.489 177.584 0.206 0.000 1.231 3 A CA 1.815 53.929 52.037 0.128 0.000 0.977 3 A CB -0.745 18.316 19.000 0.102 0.000 0.761 3 A HN 0.457 nan 8.150 nan 0.000 0.549 4 L N 0.203 121.545 121.223 0.198 0.000 3.100 4 L HA 0.304 4.644 4.340 -0.000 0.000 0.259 4 L C -0.982 175.988 176.870 0.167 0.000 1.316 4 L CA -0.500 54.476 54.840 0.227 0.000 0.992 4 L CB 0.253 42.441 42.059 0.214 0.000 1.390 4 L HN 0.204 nan 8.230 nan 0.000 0.550 5 D N 1.164 121.697 120.400 0.221 0.000 2.406 5 D HA 0.104 4.744 4.640 -0.000 0.000 0.234 5 D C 0.212 176.585 176.300 0.120 0.000 1.196 5 D CA 0.299 54.418 54.000 0.198 0.000 0.881 5 D CB 0.937 41.900 40.800 0.271 0.000 1.205 5 D HN -0.071 nan 8.370 nan 0.000 0.453 6 L N 1.318 122.570 121.223 0.048 0.000 2.375 6 L HA 0.370 4.710 4.340 -0.000 0.000 0.271 6 L C 0.599 177.439 176.870 -0.051 0.000 1.107 6 L CA -0.377 54.429 54.840 -0.057 0.000 0.806 6 L CB 0.312 42.342 42.059 -0.048 0.000 1.146 6 L HN 0.289 nan 8.230 nan 0.000 0.447 7 I N 3.102 123.572 120.570 -0.167 0.000 2.306 7 I HA 0.204 4.374 4.170 -0.000 0.000 0.288 7 I C 0.548 176.612 176.117 -0.088 0.000 1.036 7 I CA -0.577 60.638 61.300 -0.141 0.000 1.221 7 I CB 0.603 38.392 38.000 -0.352 0.000 1.385 7 I HN 0.586 nan 8.210 nan 0.000 0.472 8 R N 6.912 127.393 120.500 -0.033 0.000 2.345 8 R HA 0.372 4.712 4.340 -0.000 0.000 0.331 8 R C -2.578 173.693 176.300 -0.048 0.000 1.067 8 R CA -1.249 54.828 56.100 -0.037 0.000 0.962 8 R CB -0.474 29.818 30.300 -0.013 0.000 0.987 8 R HN 0.207 nan 8.270 nan 0.000 0.451 9 P HA 0.095 nan 4.420 nan 0.000 0.274 9 P C -0.812 176.453 177.300 -0.058 0.000 1.256 9 P CA -0.610 62.444 63.100 -0.078 0.000 0.795 9 P CB 1.165 32.809 31.700 -0.094 0.000 1.038 10 S N -0.922 114.744 115.700 -0.058 0.000 2.600 10 S HA 0.535 5.005 4.470 -0.000 0.000 0.300 10 S C -0.440 174.133 174.600 -0.045 0.000 1.087 10 S CA -0.814 57.360 58.200 -0.044 0.000 0.965 10 S CB 0.861 64.041 63.200 -0.032 0.000 1.089 10 S HN 0.132 nan 8.310 nan 0.000 0.496 11 V N 2.443 122.337 119.914 -0.034 0.000 2.649 11 V HA 0.337 4.457 4.120 -0.000 0.000 0.292 11 V C 1.387 177.468 176.094 -0.022 0.000 1.055 11 V CA 0.368 62.651 62.300 -0.028 0.000 1.023 11 V CB 1.151 32.962 31.823 -0.020 0.000 0.992 11 V HN 1.196 nan 8.190 nan 0.000 0.480 12 T N 0.120 114.662 114.554 -0.020 0.000 2.975 12 T HA 0.654 5.004 4.350 -0.000 0.000 0.257 12 T C 0.198 174.894 174.700 -0.005 0.000 1.003 12 T CA 0.427 62.519 62.100 -0.014 0.000 0.932 12 T CB 0.615 69.473 68.868 -0.016 0.000 1.087 12 T HN 1.248 nan 8.240 nan 0.000 0.512 13 A N 0.663 123.481 122.820 -0.003 0.000 2.596 13 A HA 0.661 4.981 4.320 -0.000 0.000 0.305 13 A C -1.508 176.079 177.584 0.005 0.000 1.032 13 A CA -0.786 51.253 52.037 0.003 0.000 0.776 13 A CB 0.844 19.849 19.000 0.009 0.000 1.253 13 A HN 0.320 nan 8.150 nan 0.000 0.402 14 M N 1.312 120.916 119.600 0.006 0.000 2.531 14 M HA 0.816 5.296 4.480 -0.000 0.000 0.286 14 M C -0.733 175.573 176.300 0.010 0.000 1.232 14 M CA -0.433 54.871 55.300 0.007 0.000 0.877 14 M CB 2.370 34.972 32.600 0.003 0.000 1.726 14 M HN 0.916 nan 8.290 nan 0.000 0.463 15 R N 1.131 121.639 120.500 0.013 0.000 2.712 15 R HA 0.781 5.121 4.340 -0.000 0.000 0.272 15 R C -2.083 174.226 176.300 0.014 0.000 1.032 15 R CA -0.718 55.390 56.100 0.014 0.000 0.874 15 R CB 2.555 32.866 30.300 0.019 0.000 1.256 15 R HN 0.505 nan 8.270 nan 0.000 0.468 16 V N 2.958 122.880 119.914 0.013 0.000 2.769 16 V HA 0.594 4.714 4.120 -0.000 0.000 0.312 16 V C -0.552 175.552 176.094 0.017 0.000 1.061 16 V CA -0.652 61.655 62.300 0.012 0.000 0.931 16 V CB 2.085 33.913 31.823 0.008 0.000 1.010 16 V HN 0.529 nan 8.190 nan 0.000 0.433 17 I N 2.977 123.557 120.570 0.016 0.000 2.439 17 I HA 0.401 4.571 4.170 -0.000 0.000 0.283 17 I C 0.952 177.078 176.117 0.014 0.000 1.023 17 I CA -0.485 60.828 61.300 0.022 0.000 1.100 17 I CB 1.867 39.888 38.000 0.035 0.000 1.238 17 I HN 0.725 nan 8.210 nan 0.000 0.445 18 A N 3.808 126.637 122.820 0.015 0.000 1.929 18 A HA 0.066 4.386 4.320 -0.000 0.000 0.216 18 A C 1.119 178.709 177.584 0.010 0.000 1.176 18 A CA 0.993 53.036 52.037 0.010 0.000 0.628 18 A CB 0.129 19.135 19.000 0.010 0.000 0.816 18 A HN 0.549 nan 8.150 nan 0.000 0.444 19 S N 0.011 115.720 115.700 0.015 0.000 2.381 19 S HA 0.423 4.893 4.470 -0.000 0.000 0.193 19 S C -0.448 174.169 174.600 0.029 0.000 1.287 19 S CA -0.454 57.756 58.200 0.016 0.000 1.199 19 S CB 0.621 63.830 63.200 0.014 0.000 1.214 19 S HN 0.683 nan 8.310 nan 0.000 0.444 20 V N 2.714 122.644 119.914 0.027 0.000 2.901 20 V HA 0.281 4.401 4.120 -0.000 0.000 0.307 20 V C 0.632 176.766 176.094 0.067 0.000 1.084 20 V CA -0.627 61.705 62.300 0.054 0.000 1.184 20 V CB 0.021 31.843 31.823 -0.001 0.000 0.941 20 V HN 0.801 nan 8.190 nan 0.000 0.493 21 N N 2.878 121.654 118.700 0.127 0.000 2.492 21 N HA 0.333 5.073 4.740 -0.000 0.000 0.260 21 N C 1.059 176.624 175.510 0.091 0.000 1.215 21 N CA 0.543 53.657 53.050 0.107 0.000 0.923 21 N CB 1.415 39.981 38.487 0.131 0.000 1.092 21 N HN 0.960 nan 8.380 nan 0.000 0.448 22 A N 2.600 125.452 122.820 0.054 0.000 1.940 22 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 22 A C 1.794 179.408 177.584 0.050 0.000 1.176 22 A CA 1.810 53.868 52.037 0.035 0.000 0.631 22 A CB -0.655 18.358 19.000 0.021 0.000 0.814 22 A HN 0.884 nan 8.150 nan 0.000 0.446 23 D N -1.531 118.910 120.400 0.070 0.000 2.110 23 D HA -0.100 4.540 4.640 -0.000 0.000 0.202 23 D C 1.742 178.132 176.300 0.150 0.000 0.975 23 D CA 0.841 54.887 54.000 0.077 0.000 0.839 23 D CB -0.305 40.525 40.800 0.050 0.000 0.996 23 D HN 0.251 nan 8.370 nan 0.000 0.464 24 F N 2.020 121.957 119.950 -0.023 0.000 2.120 24 F HA -0.126 4.401 4.527 -0.000 0.000 0.300 24 F C 2.243 178.024 175.800 -0.031 0.000 1.095 24 F CA 1.360 59.343 58.000 -0.029 0.000 1.249 24 F CB -0.911 38.071 39.000 -0.030 0.000 0.995 24 F HN -0.011 nan 8.300 nan 0.000 0.480 25 A N 0.206 123.052 122.820 0.043 0.000 1.969 25 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 25 A C 2.377 179.933 177.584 -0.046 0.000 1.169 25 A CA 1.386 53.378 52.037 -0.075 0.000 0.635 25 A CB -0.578 18.393 19.000 -0.048 0.000 0.810 25 A HN 0.433 nan 8.150 nan 0.000 0.445 26 R N -0.238 120.264 120.500 0.003 0.000 2.075 26 R HA -0.100 4.240 4.340 -0.000 0.000 0.232 26 R C 2.027 178.331 176.300 0.006 0.000 1.126 26 R CA 1.440 57.540 56.100 0.001 0.000 0.963 26 R CB -0.356 29.952 30.300 0.014 0.000 0.858 26 R HN 0.667 nan 8.270 nan 0.000 0.435 27 E N 0.966 121.191 120.200 0.042 0.000 2.085 27 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 27 E C 1.954 178.547 176.600 -0.011 0.000 0.994 27 E CA 1.102 57.534 56.400 0.053 0.000 0.801 27 E CB -0.119 29.678 29.700 0.162 0.000 0.743 27 E HN 0.311 nan 8.360 nan 0.000 0.453 28 L N 0.176 121.338 121.223 -0.101 0.000 2.395 28 L HA -0.032 4.308 4.340 -0.000 0.000 0.218 28 L C 0.033 176.857 176.870 -0.077 0.000 1.130 28 L CA 0.311 55.060 54.840 -0.152 0.000 0.826 28 L CB -0.008 41.865 42.059 -0.310 0.000 0.941 28 L HN 0.010 nan 8.230 nan 0.000 0.451 29 K N 0.279 120.644 120.400 -0.057 0.000 3.239 29 K HA -0.061 4.259 4.320 -0.000 0.000 0.269 29 K C -0.795 175.777 176.600 -0.047 0.000 1.193 29 K CA 0.582 56.848 56.287 -0.035 0.000 0.803 29 K CB -2.321 30.174 32.500 -0.008 0.000 1.320 29 K HN 0.215 nan 8.250 nan 0.000 0.509 30 L N 2.301 123.482 121.223 -0.070 0.000 2.265 30 L HA 0.331 4.671 4.340 -0.000 0.000 0.288 30 L C -1.104 175.704 176.870 -0.103 0.000 1.058 30 L CA -1.736 53.055 54.840 -0.081 0.000 0.809 30 L CB 0.656 42.658 42.059 -0.096 0.000 1.179 30 L HN -0.005 nan 8.230 nan 0.000 0.429 31 P HA 0.217 nan 4.420 nan 0.000 0.274 31 P C -2.337 174.737 177.300 -0.376 0.000 1.260 31 P CA -1.466 61.481 63.100 -0.256 0.000 0.793 31 P CB 0.109 31.682 31.700 -0.212 0.000 1.048 32 P HA -0.153 nan 4.420 nan 0.000 0.217 32 P C 1.244 178.383 177.300 -0.269 0.000 1.150 32 P CA 1.607 64.492 63.100 -0.357 0.000 0.832 32 P CB -0.478 31.042 31.700 -0.301 0.000 0.787 33 H N -1.368 117.698 119.070 -0.008 0.000 2.560 33 H HA 0.066 4.622 4.556 -0.000 0.000 0.283 33 H C 0.758 176.079 175.328 -0.011 0.000 1.028 33 H CA 0.598 56.641 56.048 -0.008 0.000 1.221 33 H CB -0.653 29.105 29.762 -0.007 0.000 1.363 33 H HN 0.236 nan 8.280 nan 0.000 0.594 34 I N 1.695 122.267 120.570 0.004 0.000 2.420 34 I HA 0.178 4.348 4.170 -0.000 0.000 0.282 34 I C 0.368 176.467 176.117 -0.030 0.000 1.019 34 I CA -0.388 60.911 61.300 -0.002 0.000 1.130 34 I CB 1.721 39.715 38.000 -0.009 0.000 1.262 34 I HN -0.154 nan 8.210 nan 0.000 0.454 35 R N 1.979 122.470 120.500 -0.016 0.000 2.419 35 R HA 0.314 4.654 4.340 -0.000 0.000 0.235 35 R C 0.083 176.374 176.300 -0.014 0.000 0.899 35 R CA 0.145 56.234 56.100 -0.019 0.000 1.048 35 R CB 0.599 30.894 30.300 -0.009 0.000 1.182 35 R HN 0.369 nan 8.270 nan 0.000 0.544 36 S N -0.115 115.578 115.700 -0.012 0.000 2.621 36 S HA 0.654 5.124 4.470 -0.000 0.000 0.302 36 S C -1.395 173.193 174.600 -0.019 0.000 1.093 36 S CA -0.503 57.691 58.200 -0.010 0.000 1.017 36 S CB 1.767 64.965 63.200 -0.003 0.000 1.077 36 S HN -0.006 nan 8.310 nan 0.000 0.517 37 L N 1.647 122.860 121.223 -0.017 0.000 2.470 37 L HA 0.665 5.005 4.340 -0.000 0.000 0.268 37 L C -0.128 176.735 176.870 -0.013 0.000 0.964 37 L CA -0.005 54.819 54.840 -0.026 0.000 0.839 37 L CB 1.559 43.592 42.059 -0.043 0.000 1.276 37 L HN 0.766 nan 8.230 nan 0.000 0.403 38 G N 5.200 113.991 108.800 -0.014 0.000 2.335 38 G HA2 0.583 4.543 3.960 -0.000 0.000 0.316 38 G HA3 0.583 4.543 3.960 -0.000 0.000 0.316 38 G C -1.091 173.808 174.900 -0.002 0.000 1.129 38 G CA -0.468 44.628 45.100 -0.007 0.000 0.899 38 G HN 0.498 nan 8.290 nan 0.000 0.448 39 L N 3.481 124.709 121.223 0.009 0.000 2.280 39 L HA 0.583 4.923 4.340 -0.000 0.000 0.287 39 L C -0.261 176.619 176.870 0.018 0.000 1.023 39 L CA -0.622 54.230 54.840 0.020 0.000 0.819 39 L CB 1.485 43.562 42.059 0.031 0.000 1.212 39 L HN 0.388 nan 8.230 nan 0.000 0.420 40 I N 1.804 122.384 120.570 0.018 0.000 2.619 40 I HA 0.461 4.631 4.170 -0.000 0.000 0.292 40 I C -0.774 175.349 176.117 0.009 0.000 1.100 40 I CA 0.025 61.330 61.300 0.008 0.000 1.043 40 I CB 2.372 40.371 38.000 -0.002 0.000 1.239 40 I HN 0.505 nan 8.210 nan 0.000 0.420 41 S N 4.852 120.552 115.700 0.000 0.000 2.513 41 S HA 0.965 5.435 4.470 -0.000 0.000 0.299 41 S C -0.899 173.684 174.600 -0.027 0.000 1.087 41 S CA -0.416 57.781 58.200 -0.006 0.000 1.012 41 S CB 1.874 65.077 63.200 0.006 0.000 1.044 41 S HN 0.791 nan 8.310 nan 0.000 0.485 42 A N 1.656 124.446 122.820 -0.050 0.000 2.610 42 A HA 0.581 4.901 4.320 -0.000 0.000 0.291 42 A C 0.030 177.562 177.584 -0.087 0.000 1.086 42 A CA -0.491 51.506 52.037 -0.066 0.000 0.677 42 A CB 0.687 19.641 19.000 -0.077 0.000 1.278 42 A HN 0.627 nan 8.150 nan 0.000 0.414 43 D N 0.305 120.652 120.400 -0.088 0.000 2.218 43 D HA -0.015 4.625 4.640 -0.000 0.000 0.204 43 D C 0.723 176.931 176.300 -0.154 0.000 0.976 43 D CA 2.209 56.147 54.000 -0.102 0.000 0.853 43 D CB 0.320 41.063 40.800 -0.094 0.000 0.939 43 D HN 0.518 nan 8.370 nan 0.000 0.481 44 S N -0.365 115.225 115.700 -0.183 0.000 2.521 44 S HA 0.240 4.710 4.470 -0.000 0.000 0.295 44 S C 0.452 174.907 174.600 -0.242 0.000 1.098 44 S CA -0.708 57.339 58.200 -0.255 0.000 0.999 44 S CB 1.810 64.840 63.200 -0.284 0.000 1.034 44 S HN -0.005 nan 8.310 nan 0.000 0.483 45 D N 2.818 123.060 120.400 -0.263 0.000 2.162 45 D HA -0.058 4.582 4.640 -0.000 0.000 0.205 45 D C 0.802 176.814 176.300 -0.479 0.000 0.964 45 D CA 0.838 54.574 54.000 -0.441 0.000 0.847 45 D CB -0.504 40.124 40.800 -0.287 0.000 0.988 45 D HN 0.576 nan 8.370 nan 0.000 0.480 46 D N 0.235 120.592 120.400 -0.072 0.000 2.269 46 D HA -0.032 4.608 4.640 -0.000 0.000 0.208 46 D C 2.089 178.307 176.300 -0.136 0.000 0.963 46 D CA 0.298 54.346 54.000 0.080 0.000 0.864 46 D CB 0.604 41.554 40.800 0.249 0.000 0.936 46 D HN 0.116 nan 8.370 nan 0.000 0.505 47 V N 0.495 120.350 119.914 -0.097 0.000 2.788 47 V HA -0.106 4.014 4.120 -0.000 0.000 0.251 47 V C 2.360 178.377 176.094 -0.128 0.000 1.068 47 V CA 1.258 63.469 62.300 -0.148 0.000 1.090 47 V CB -0.179 31.587 31.823 -0.094 0.000 0.710 47 V HN 0.140 nan 8.190 nan 0.000 0.467 48 T N -0.727 113.720 114.554 -0.178 0.000 2.951 48 T HA -0.112 4.238 4.350 -0.000 0.000 0.268 48 T C 1.654 176.330 174.700 -0.040 0.000 1.073 48 T CA 1.379 63.383 62.100 -0.160 0.000 1.134 48 T CB -0.266 68.445 68.868 -0.262 0.000 0.884 48 T HN 0.544 nan 8.240 nan 0.000 0.479 49 Y N 0.781 121.146 120.300 0.108 0.000 2.220 49 Y HA 0.056 4.606 4.550 0.000 0.000 0.291 49 Y C 2.310 178.332 175.900 0.204 0.000 1.129 49 Y CA 0.356 58.614 58.100 0.264 0.000 1.161 49 Y CB -0.283 38.341 38.460 0.273 0.000 0.997 49 Y HN 0.133 nan 8.280 nan 0.000 0.522 50 I N 0.051 120.714 120.570 0.155 0.000 2.179 50 I HA -0.327 3.843 4.170 -0.000 0.000 0.242 50 I C 2.671 178.809 176.117 0.034 0.000 1.088 50 I CA 1.161 62.493 61.300 0.053 0.000 1.357 50 I CB -0.687 37.255 38.000 -0.097 0.000 1.051 50 I HN 0.188 nan 8.210 nan 0.000 0.409 51 A N 0.832 123.657 122.820 0.009 0.000 1.978 51 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 51 A C 2.491 180.076 177.584 0.002 0.000 1.170 51 A CA 2.006 54.037 52.037 -0.010 0.000 0.636 51 A CB -0.693 18.321 19.000 0.022 0.000 0.810 51 A HN 0.473 nan 8.150 nan 0.000 0.448 52 A N -0.563 122.301 122.820 0.073 0.000 1.970 52 A HA -0.023 4.297 4.320 -0.000 0.000 0.216 52 A C 1.756 179.400 177.584 0.100 0.000 1.170 52 A CA 1.691 53.756 52.037 0.046 0.000 0.645 52 A CB -0.492 18.497 19.000 -0.019 0.000 0.816 52 A HN 0.519 nan 8.150 nan 0.000 0.447 53 D N -0.087 120.455 120.400 0.236 0.000 2.088 53 D HA -0.228 4.412 4.640 -0.000 0.000 0.191 53 D C 1.889 178.210 176.300 0.035 0.000 0.992 53 D CA 1.774 55.889 54.000 0.192 0.000 0.831 53 D CB -0.140 40.741 40.800 0.135 0.000 0.973 53 D HN 0.393 nan 8.370 nan 0.000 0.447 54 E N 0.010 120.176 120.200 -0.057 0.000 2.147 54 E HA -0.221 4.129 4.350 -0.000 0.000 0.199 54 E C 1.802 178.345 176.600 -0.095 0.000 1.005 54 E CA 1.701 58.009 56.400 -0.153 0.000 0.810 54 E CB -0.661 28.780 29.700 -0.432 0.000 0.736 54 E HN 0.328 nan 8.360 nan 0.000 0.460 55 A N -0.354 122.429 122.820 -0.061 0.000 2.024 55 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 55 A C 2.404 179.977 177.584 -0.018 0.000 1.164 55 A CA 2.370 54.390 52.037 -0.028 0.000 0.643 55 A CB -1.255 17.731 19.000 -0.024 0.000 0.806 55 A HN 0.522 nan 8.150 nan 0.000 0.451 56 T N -1.941 112.607 114.554 -0.010 0.000 2.995 56 T HA -0.050 4.300 4.350 -0.000 0.000 0.269 56 T C 1.562 176.260 174.700 -0.003 0.000 1.091 56 T CA 1.399 63.498 62.100 -0.002 0.000 1.128 56 T CB -0.262 68.617 68.868 0.018 0.000 0.891 56 T HN 0.624 nan 8.240 nan 0.000 0.492 57 K N 0.335 120.729 120.400 -0.010 0.000 2.314 57 K HA 0.167 4.487 4.320 -0.000 0.000 0.198 57 K C 2.323 178.919 176.600 -0.007 0.000 1.045 57 K CA 0.311 56.591 56.287 -0.011 0.000 0.988 57 K CB 0.085 32.575 32.500 -0.018 0.000 0.783 57 K HN 0.183 nan 8.250 nan 0.000 0.484 58 Q N -0.010 119.785 119.800 -0.007 0.000 2.402 58 Q HA 0.222 4.562 4.340 -0.000 0.000 0.206 58 Q C 0.408 176.411 176.000 0.005 0.000 0.919 58 Q CA 0.392 56.198 55.803 0.005 0.000 0.923 58 Q CB 0.941 29.688 28.738 0.016 0.000 1.048 58 Q HN 0.269 nan 8.270 nan 0.000 0.515 59 A N -0.356 122.464 122.820 -0.000 0.000 2.552 59 A HA 0.639 4.959 4.320 -0.000 0.000 0.288 59 A C -0.923 176.659 177.584 -0.003 0.000 1.193 59 A CA -0.640 51.396 52.037 -0.001 0.000 0.713 59 A CB 0.964 19.963 19.000 -0.001 0.000 1.305 59 A HN 0.152 nan 8.150 nan 0.000 0.424 60 M N 2.241 121.840 119.600 -0.002 0.000 3.561 60 M HA 0.372 4.852 4.480 -0.000 0.000 0.230 60 M C -0.753 175.546 176.300 -0.002 0.000 1.387 60 M CA -0.181 55.118 55.300 -0.003 0.000 1.570 60 M CB -0.595 32.004 32.600 -0.002 0.000 1.057 60 M HN 0.709 nan 8.290 nan 0.000 0.607 61 V N -1.024 118.887 119.914 -0.006 0.000 3.078 61 V HA 0.846 4.966 4.120 -0.000 0.000 0.311 61 V C -1.297 174.787 176.094 -0.017 0.000 1.138 61 V CA -0.802 61.491 62.300 -0.012 0.000 1.007 61 V CB 2.329 34.141 31.823 -0.020 0.000 1.045 61 V HN 0.494 nan 8.190 nan 0.000 0.432 62 E N 1.297 121.481 120.200 -0.027 0.000 2.433 62 E HA 0.704 5.054 4.350 -0.000 0.000 0.273 62 E C -1.559 174.984 176.600 -0.096 0.000 0.950 62 E CA -0.741 55.634 56.400 -0.041 0.000 0.796 62 E CB 2.475 32.171 29.700 -0.007 0.000 1.330 62 E HN 0.792 nan 8.360 nan 0.000 0.455 63 V N 3.147 122.953 119.914 -0.179 0.000 2.488 63 V HA 0.129 4.248 4.120 -0.000 0.000 0.277 63 V C 0.771 176.792 176.094 -0.122 0.000 1.046 63 V CA -0.212 61.920 62.300 -0.279 0.000 0.986 63 V CB 1.079 32.420 31.823 -0.803 0.000 0.989 63 V HN 0.726 nan 8.190 nan 0.000 0.475 64 V N 4.366 124.244 119.914 -0.060 0.000 2.949 64 V HA 0.150 4.270 4.120 -0.000 0.000 0.245 64 V C 0.034 176.190 176.094 0.103 0.000 1.086 64 V CA 0.817 63.120 62.300 0.006 0.000 1.097 64 V CB -0.020 31.793 31.823 -0.016 0.000 0.762 64 V HN 0.774 nan 8.190 nan 0.000 0.470 65 Y N -0.451 119.805 120.300 -0.075 0.000 2.524 65 Y HA 0.727 5.277 4.550 -0.000 0.000 0.347 65 Y C -0.112 175.786 175.900 -0.005 0.000 1.005 65 Y CA -0.844 57.237 58.100 -0.031 0.000 1.025 65 Y CB 2.185 40.628 38.460 -0.029 0.000 1.275 65 Y HN -0.029 nan 8.280 nan 0.000 0.460 66 G N 4.899 113.381 108.800 -0.531 0.000 2.552 66 G HA2 0.669 4.629 3.960 -0.000 0.000 0.288 66 G HA3 0.669 4.629 3.960 -0.000 0.000 0.288 66 G C -1.916 172.783 174.900 -0.335 0.000 1.358 66 G CA -0.909 44.069 45.100 -0.203 0.000 1.305 66 G HN 0.621 nan 8.290 nan 0.000 0.602 67 R N 0.718 121.154 120.500 -0.108 0.000 2.687 67 R HA 0.586 4.926 4.340 -0.000 0.000 0.265 67 R C -0.848 175.527 176.300 0.126 0.000 1.048 67 R CA -0.866 55.204 56.100 -0.050 0.000 0.884 67 R CB 1.986 32.159 30.300 -0.213 0.000 1.258 67 R HN 0.595 nan 8.270 nan 0.000 0.469 68 S N 1.506 117.270 115.700 0.107 0.000 2.664 68 S HA 0.603 5.073 4.470 -0.000 0.000 0.304 68 S C -0.068 174.498 174.600 -0.056 0.000 1.099 68 S CA -1.005 57.236 58.200 0.069 0.000 1.003 68 S CB 1.161 64.442 63.200 0.136 0.000 1.092 68 S HN 0.307 nan 8.310 nan 0.000 0.525 69 L N 1.246 122.454 121.223 -0.024 0.000 2.375 69 L HA 0.344 4.684 4.340 -0.000 0.000 0.271 69 L C 0.771 177.650 176.870 0.016 0.000 1.107 69 L CA -0.609 54.218 54.840 -0.022 0.000 0.806 69 L CB 0.286 42.372 42.059 0.046 0.000 1.146 69 L HN 0.776 nan 8.230 nan 0.000 0.447 70 Y N 1.716 122.073 120.300 0.095 0.000 2.165 70 Y HA -0.225 4.325 4.550 -0.000 0.000 0.286 70 Y C 1.933 177.897 175.900 0.106 0.000 1.155 70 Y CA 1.543 59.697 58.100 0.090 0.000 1.164 70 Y CB 0.193 38.695 38.460 0.070 0.000 0.978 70 Y HN 0.713 nan 8.280 nan 0.000 0.513 71 A N -0.118 122.881 122.820 0.298 0.000 2.701 71 A HA 0.551 4.871 4.320 -0.000 0.000 0.297 71 A C 0.713 178.474 177.584 0.296 0.000 1.197 71 A CA 0.396 52.615 52.037 0.304 0.000 0.963 71 A CB -0.751 18.422 19.000 0.289 0.000 1.175 71 A HN 0.492 nan 8.150 nan 0.000 0.531 72 G N -1.626 107.278 108.800 0.173 0.000 2.746 72 G HA2 0.237 4.197 3.960 -0.000 0.000 0.685 72 G HA3 0.237 4.197 3.960 -0.000 0.000 0.685 72 G C 0.899 175.808 174.900 0.014 0.000 1.350 72 G CA -0.263 44.883 45.100 0.078 0.000 0.837 72 G HN 1.441 nan 8.290 nan 0.000 0.564 73 A N 0.375 123.173 122.820 -0.037 0.000 1.865 73 A HA 0.250 4.570 4.320 -0.000 0.000 0.217 73 A C 3.118 180.656 177.584 -0.076 0.000 1.191 73 A CA 3.995 56.003 52.037 -0.048 0.000 0.623 73 A CB -1.264 17.696 19.000 -0.067 0.000 0.826 73 A HN 2.691 nan 8.150 nan 0.000 0.444 74 A N 0.053 122.779 122.820 -0.156 0.000 1.879 74 A HA -0.258 4.062 4.320 -0.000 0.000 0.222 74 A C 1.338 178.770 177.584 -0.252 0.000 1.368 74 A CA 1.774 53.657 52.037 -0.257 0.000 0.707 74 A CB -1.491 17.243 19.000 -0.443 0.000 0.846 74 A HN 0.714 nan 8.150 nan 0.000 0.468 75 H N 0.253 119.348 119.070 0.041 0.000 3.220 75 H HA 0.405 4.961 4.556 -0.000 0.000 0.225 75 H C 0.356 175.714 175.328 0.050 0.000 1.869 75 H CA 0.323 56.398 56.048 0.045 0.000 1.428 75 H CB -1.356 28.437 29.762 0.052 0.000 1.792 75 H HN 0.415 nan 8.280 nan 0.000 0.595 76 G N 2.485 111.328 108.800 0.072 0.000 2.660 76 G HA2 0.231 4.191 3.960 -0.000 0.000 0.305 76 G HA3 0.231 4.191 3.960 -0.000 0.000 0.305 76 G C -1.521 173.413 174.900 0.056 0.000 1.329 76 G CA -1.265 43.869 45.100 0.057 0.000 1.000 76 G HN 0.103 nan 8.290 nan 0.000 0.514 77 P HA -0.135 nan 4.420 nan 0.000 0.216 77 P C 1.511 178.838 177.300 0.044 0.000 1.150 77 P CA 0.912 64.049 63.100 0.063 0.000 0.843 77 P CB 0.494 32.236 31.700 0.069 0.000 0.787 78 S N -0.611 115.111 115.700 0.037 0.000 2.218 78 S HA 0.302 4.772 4.470 -0.000 0.000 0.225 78 S C -1.595 173.018 174.600 0.022 0.000 1.243 78 S CA -0.218 57.999 58.200 0.028 0.000 1.057 78 S CB -0.550 62.666 63.200 0.027 0.000 0.985 78 S HN -0.009 nan 8.310 nan 0.000 0.434 79 P HA 0.330 nan 4.420 nan 0.000 0.394 79 P C 0.050 177.354 177.300 0.007 0.000 1.272 79 P CA 0.121 63.226 63.100 0.009 0.000 1.467 79 P CB 0.589 32.294 31.700 0.007 0.000 1.604 80 T N -0.245 114.315 114.554 0.011 0.000 3.169 80 T HA 0.335 4.685 4.350 -0.000 0.000 0.250 80 T C 1.065 175.773 174.700 0.012 0.000 1.111 80 T CA 0.876 62.982 62.100 0.010 0.000 1.010 80 T CB -0.104 68.771 68.868 0.012 0.000 0.984 80 T HN 0.062 nan 8.240 nan 0.000 0.537 81 A N 0.709 123.537 122.820 0.014 0.000 2.585 81 A HA 0.659 4.979 4.320 -0.000 0.000 0.281 81 A C 1.072 178.663 177.584 0.011 0.000 0.945 81 A CA -0.387 51.661 52.037 0.019 0.000 1.031 81 A CB -0.220 18.799 19.000 0.032 0.000 1.221 81 A HN 0.400 nan 8.150 nan 0.000 0.496 82 G N 0.735 109.533 108.800 -0.004 0.000 3.014 82 G HA2 0.087 4.047 3.960 -0.000 0.000 0.239 82 G HA3 0.087 4.047 3.960 -0.000 0.000 0.239 82 G C 0.659 175.544 174.900 -0.025 0.000 1.249 82 G CA 0.366 45.455 45.100 -0.019 0.000 0.867 82 G HN 0.772 nan 8.290 nan 0.000 0.607 83 E N -1.621 118.554 120.200 -0.042 0.000 2.495 83 E HA 0.071 4.421 4.350 -0.000 0.000 0.204 83 E C 0.158 176.735 176.600 -0.038 0.000 1.163 83 E CA 0.144 56.525 56.400 -0.031 0.000 0.922 83 E CB -0.595 29.080 29.700 -0.042 0.000 0.918 83 E HN 0.297 nan 8.360 nan 0.000 0.537 84 V N -0.957 118.930 119.914 -0.045 0.000 3.048 84 V HA 0.383 4.503 4.120 -0.000 0.000 0.303 84 V C -0.781 175.319 176.094 0.009 0.000 1.214 84 V CA -1.129 61.147 62.300 -0.040 0.000 0.984 84 V CB 1.981 33.683 31.823 -0.202 0.000 1.054 84 V HN 0.185 nan 8.190 nan 0.000 0.430 85 L N 3.597 124.868 121.223 0.079 0.000 2.322 85 L HA 0.722 5.062 4.340 -0.000 0.000 0.281 85 L C -1.506 175.447 176.870 0.138 0.000 1.014 85 L CA -0.638 54.269 54.840 0.111 0.000 0.815 85 L CB 1.666 43.830 42.059 0.175 0.000 1.247 85 L HN 0.672 nan 8.230 nan 0.000 0.421 86 I N 4.598 125.224 120.570 0.093 0.000 2.530 86 I HA 0.440 4.610 4.170 -0.000 0.000 0.297 86 I C -0.217 175.941 176.117 0.069 0.000 1.011 86 I CA -0.165 61.183 61.300 0.079 0.000 1.107 86 I CB 2.017 40.031 38.000 0.024 0.000 1.285 86 I HN 0.524 nan 8.210 nan 0.000 0.436 87 M N 6.557 126.198 119.600 0.069 0.000 2.243 87 M HA 0.522 5.002 4.480 -0.000 0.000 0.324 87 M C -1.180 175.104 176.300 -0.027 0.000 1.031 87 M CA -0.461 54.853 55.300 0.025 0.000 0.949 87 M CB 1.545 34.164 32.600 0.033 0.000 1.615 87 M HN 0.235 nan 8.290 nan 0.000 0.430 88 L N 2.234 123.433 121.223 -0.040 0.000 2.295 88 L HA 0.775 5.115 4.340 -0.000 0.000 0.285 88 L C 0.480 177.325 176.870 -0.042 0.000 1.035 88 L CA -0.647 54.160 54.840 -0.056 0.000 0.806 88 L CB 1.620 43.650 42.059 -0.049 0.000 1.214 88 L HN 0.819 nan 8.230 nan 0.000 0.426 89 G N 1.120 109.896 108.800 -0.040 0.000 2.415 89 G HA2 0.722 4.682 3.960 -0.000 0.000 0.327 89 G HA3 0.722 4.682 3.960 -0.000 0.000 0.327 89 G C -0.552 174.341 174.900 -0.011 0.000 1.182 89 G CA -0.346 44.739 45.100 -0.026 0.000 0.924 89 G HN 0.797 nan 8.290 nan 0.000 0.470 90 G N 0.899 109.697 108.800 -0.004 0.000 2.645 90 G HA2 0.712 4.672 3.960 -0.000 0.000 0.292 90 G HA3 0.712 4.672 3.960 -0.000 0.000 0.292 90 G C -2.476 172.431 174.900 0.013 0.000 1.415 90 G CA -0.740 44.364 45.100 0.007 0.000 0.785 90 G HN 0.310 nan 8.290 nan 0.000 0.483 91 P HA 0.110 nan 4.420 nan 0.000 0.252 91 P C -0.183 177.126 177.300 0.014 0.000 1.218 91 P CA 0.402 63.517 63.100 0.024 0.000 0.807 91 P CB 0.364 32.082 31.700 0.030 0.000 1.072 92 N N -1.811 116.895 118.700 0.009 0.000 3.020 92 N HA 0.208 4.948 4.740 -0.000 0.000 0.248 92 N C -2.978 172.535 175.510 0.005 0.000 1.480 92 N CA -1.533 51.521 53.050 0.007 0.000 0.874 92 N CB 1.021 39.513 38.487 0.007 0.000 1.433 92 N HN -0.407 nan 8.380 nan 0.000 0.530 93 P HA 0.122 nan 4.420 nan 0.000 0.227 93 P C 1.101 178.403 177.300 0.003 0.000 1.161 93 P CA 1.106 64.208 63.100 0.004 0.000 0.788 93 P CB 0.074 31.776 31.700 0.005 0.000 0.822 94 A N 0.191 123.014 122.820 0.004 0.000 1.897 94 A HA -0.141 4.179 4.320 -0.000 0.000 0.215 94 A C 2.142 179.728 177.584 0.003 0.000 1.181 94 A CA 1.274 53.313 52.037 0.004 0.000 0.620 94 A CB -0.893 18.110 19.000 0.004 0.000 0.821 94 A HN 0.008 nan 8.150 nan 0.000 0.443 95 E N -0.085 120.117 120.200 0.003 0.000 2.150 95 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 95 E C 2.264 178.864 176.600 0.000 0.000 0.985 95 E CA 1.478 57.880 56.400 0.002 0.000 0.814 95 E CB -0.618 29.084 29.700 0.002 0.000 0.752 95 E HN 0.590 nan 8.360 nan 0.000 0.466 96 V N 0.263 120.177 119.914 -0.001 0.000 2.453 96 V HA -0.111 4.009 4.120 -0.000 0.000 0.247 96 V C 1.967 178.061 176.094 -0.001 0.000 1.048 96 V CA 1.036 63.334 62.300 -0.003 0.000 1.049 96 V CB -0.170 31.649 31.823 -0.005 0.000 0.672 96 V HN 0.029 nan 8.190 nan 0.000 0.457 97 R N 1.519 122.020 120.500 0.002 0.000 2.096 97 R HA 0.116 4.456 4.340 -0.000 0.000 0.235 97 R C 2.451 178.754 176.300 0.005 0.000 1.127 97 R CA 1.603 57.705 56.100 0.003 0.000 0.968 97 R CB -1.606 28.696 30.300 0.004 0.000 0.861 97 R HN 0.648 nan 8.270 nan 0.000 0.440 98 A N 0.725 123.548 122.820 0.005 0.000 2.066 98 A HA 0.036 4.356 4.320 -0.000 0.000 0.218 98 A C 2.345 179.935 177.584 0.010 0.000 1.157 98 A CA 1.465 53.508 52.037 0.009 0.000 0.670 98 A CB -0.664 18.341 19.000 0.008 0.000 0.804 98 A HN 0.403 nan 8.150 nan 0.000 0.453 99 G N -0.240 108.562 108.800 0.005 0.000 2.395 99 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.214 99 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.214 99 G C 1.523 176.426 174.900 0.005 0.000 1.177 99 G CA 0.759 45.860 45.100 0.001 0.000 0.794 99 G HN 0.389 nan 8.290 nan 0.000 0.532 100 L N 1.115 122.340 121.223 0.003 0.000 2.012 100 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 100 L C 2.746 179.624 176.870 0.014 0.000 1.073 100 L CA 1.733 56.577 54.840 0.006 0.000 0.748 100 L CB -0.467 41.594 42.059 0.003 0.000 0.891 100 L HN 0.349 nan 8.230 nan 0.000 0.431 101 D N 0.501 120.910 120.400 0.015 0.000 2.133 101 D HA -0.265 4.375 4.640 -0.000 0.000 0.192 101 D C 1.986 178.310 176.300 0.039 0.000 1.001 101 D CA 1.902 55.914 54.000 0.020 0.000 0.844 101 D CB -0.029 40.782 40.800 0.018 0.000 0.944 101 D HN 0.249 nan 8.370 nan 0.000 0.447 102 A N -0.253 122.598 122.820 0.052 0.000 1.969 102 A HA -0.026 4.294 4.320 -0.000 0.000 0.218 102 A C 2.502 180.164 177.584 0.129 0.000 1.169 102 A CA 1.584 53.683 52.037 0.104 0.000 0.635 102 A CB -0.576 18.463 19.000 0.065 0.000 0.810 102 A HN 0.386 nan 8.150 nan 0.000 0.445 103 M N -1.200 118.439 119.600 0.064 0.000 2.236 103 M HA -0.024 4.456 4.480 -0.000 0.000 0.266 103 M C 1.838 178.172 176.300 0.057 0.000 1.070 103 M CA 0.888 56.222 55.300 0.056 0.000 1.137 103 M CB -0.448 32.162 32.600 0.017 0.000 1.378 103 M HN 0.316 nan 8.290 nan 0.000 0.426 104 I N 1.295 121.885 120.570 0.034 0.000 2.090 104 I HA -0.203 3.967 4.170 -0.000 0.000 0.236 104 I C 2.790 178.909 176.117 0.003 0.000 1.064 104 I CA 1.830 63.137 61.300 0.011 0.000 1.324 104 I CB -1.372 36.629 38.000 0.001 0.000 1.044 104 I HN 0.200 nan 8.210 nan 0.000 0.399 105 A N -0.474 122.344 122.820 -0.004 0.000 1.927 105 A HA -0.296 4.024 4.320 -0.000 0.000 0.220 105 A C 2.352 179.860 177.584 -0.128 0.000 1.185 105 A CA 2.184 54.181 52.037 -0.066 0.000 0.639 105 A CB -1.070 17.881 19.000 -0.082 0.000 0.820 105 A HN 0.574 nan 8.150 nan 0.000 0.451 106 H N -1.042 118.008 119.070 -0.033 0.000 2.403 106 H HA 0.079 4.635 4.556 -0.000 0.000 0.298 106 H C 2.190 177.478 175.328 -0.066 0.000 1.059 106 H CA 1.416 57.438 56.048 -0.045 0.000 1.363 106 H CB -0.081 29.661 29.762 -0.033 0.000 1.410 106 H HN 0.489 nan 8.280 nan 0.000 0.528 107 I N 0.865 121.466 120.570 0.052 0.000 2.179 107 I HA -0.240 3.930 4.170 -0.000 0.000 0.242 107 I C 2.072 178.163 176.117 -0.044 0.000 1.088 107 I CA 1.468 62.760 61.300 -0.014 0.000 1.357 107 I CB -0.137 37.850 38.000 -0.022 0.000 1.051 107 I HN 0.280 nan 8.210 nan 0.000 0.409 108 E N 0.090 120.263 120.200 -0.045 0.000 2.170 108 E HA -0.002 4.348 4.350 -0.000 0.000 0.191 108 E C 0.460 177.018 176.600 -0.070 0.000 0.981 108 E CA 0.519 56.887 56.400 -0.053 0.000 0.830 108 E CB 0.132 29.805 29.700 -0.044 0.000 0.775 108 E HN 0.409 nan 8.360 nan 0.000 0.470 109 N N 0.296 118.937 118.700 -0.099 0.000 2.703 109 N HA 0.184 4.924 4.740 -0.000 0.000 0.283 109 N C -0.565 174.846 175.510 -0.166 0.000 1.851 109 N CA 0.003 52.981 53.050 -0.121 0.000 0.826 109 N CB 1.640 40.054 38.487 -0.122 0.000 1.239 109 N HN 0.095 nan 8.380 nan 0.000 0.495 110 G N -0.260 108.470 108.800 -0.117 0.000 3.433 110 G HA2 0.579 4.539 3.960 -0.000 0.000 0.173 110 G HA3 0.579 4.539 3.960 -0.000 0.000 0.173 110 G C -0.780 174.030 174.900 -0.149 0.000 1.196 110 G CA -0.120 44.935 45.100 -0.075 0.000 1.062 110 G HN 0.298 nan 8.290 nan 0.000 0.699 111 A N -0.562 122.101 122.820 -0.261 0.000 2.466 111 A HA 0.666 4.986 4.320 -0.000 0.000 0.238 111 A C 0.293 177.690 177.584 -0.311 0.000 1.074 111 A CA 1.007 52.732 52.037 -0.521 0.000 0.774 111 A CB 0.017 18.555 19.000 -0.771 0.000 1.015 111 A HN 2.170 nan 8.150 nan 0.000 0.498 112 A N 1.065 123.698 122.820 -0.312 0.000 2.532 112 A HA 0.595 4.915 4.320 -0.000 0.000 0.296 112 A C -0.607 176.829 177.584 -0.247 0.000 1.058 112 A CA -0.690 51.231 52.037 -0.194 0.000 0.729 112 A CB 0.281 19.192 19.000 -0.149 0.000 1.285 112 A HN 0.647 nan 8.150 nan 0.000 0.396 113 F N 0.982 120.702 119.950 -0.383 0.000 2.532 113 F HA 0.384 4.911 4.527 -0.000 0.000 0.323 113 F C 1.298 176.744 175.800 -0.589 0.000 1.234 113 F CA 1.275 58.973 58.000 -0.504 0.000 1.323 113 F CB 0.544 39.247 39.000 -0.495 0.000 1.183 113 F HN 0.632 nan 8.300 nan 0.000 0.589 114 Q N -0.686 118.743 119.800 -0.617 0.000 2.456 114 Q HA 0.253 4.593 4.340 -0.000 0.000 0.284 114 Q C -1.747 173.946 176.000 -0.511 0.000 1.061 114 Q CA -0.930 54.523 55.803 -0.583 0.000 0.799 114 Q CB 2.048 30.406 28.738 -0.633 0.000 1.445 114 Q HN 0.540 nan 8.270 nan 0.000 0.411 115 W N 0.490 121.805 121.300 0.025 0.000 2.266 115 W HA 0.356 5.016 4.660 -0.000 0.000 0.317 115 W C 0.797 177.468 176.519 0.253 0.000 1.310 115 W CA -0.212 57.212 57.345 0.130 0.000 1.207 115 W CB 0.743 30.257 29.460 0.090 0.000 1.199 115 W HN 0.806 nan 8.180 nan 0.000 0.544 116 A N 3.279 126.445 122.820 0.576 0.000 2.178 116 A HA 0.047 4.367 4.320 -0.000 0.000 0.211 116 A C 0.260 178.024 177.584 0.299 0.000 1.157 116 A CA 0.481 52.794 52.037 0.461 0.000 0.780 116 A CB -0.559 18.672 19.000 0.386 0.000 0.828 116 A HN 0.629 nan 8.150 nan 0.000 0.476 117 N N -1.823 117.068 118.700 0.319 0.000 2.484 117 N HA 0.160 4.900 4.740 -0.000 0.000 0.269 117 N C -0.994 174.595 175.510 0.132 0.000 1.237 117 N CA -0.513 52.647 53.050 0.184 0.000 0.838 117 N CB 0.452 39.022 38.487 0.138 0.000 1.593 117 N HN -0.202 nan 8.380 nan 0.000 0.485 118 D N 0.812 121.249 120.400 0.061 0.000 2.149 118 D HA -0.074 4.566 4.640 -0.000 0.000 0.198 118 D C 1.804 178.053 176.300 -0.086 0.000 0.990 118 D CA 2.088 56.086 54.000 -0.004 0.000 0.839 118 D CB -0.350 40.449 40.800 -0.002 0.000 0.948 118 D HN 0.736 nan 8.370 nan 0.000 0.460 119 A N 0.408 123.193 122.820 -0.059 0.000 2.042 119 A HA -0.254 4.066 4.320 -0.000 0.000 0.222 119 A C 0.990 178.430 177.584 -0.240 0.000 1.167 119 A CA 1.567 53.545 52.037 -0.099 0.000 0.649 119 A CB -0.417 18.563 19.000 -0.033 0.000 0.809 119 A HN 0.387 nan 8.150 nan 0.000 0.457 120 Q N -1.588 118.022 119.800 -0.317 0.000 2.475 120 Q HA -0.243 4.097 4.340 -0.000 0.000 0.280 120 Q C -0.283 175.292 176.000 -0.709 0.000 1.234 120 Q CA 0.804 56.026 55.803 -0.969 0.000 0.873 120 Q CB -1.529 26.291 28.738 -1.530 0.000 1.256 120 Q HN 1.043 nan 8.270 nan 0.000 0.475 121 D N -1.727 118.645 120.400 -0.047 0.000 2.440 121 D HA 0.105 4.745 4.640 -0.000 0.000 0.216 121 D C -0.145 176.366 176.300 0.351 0.000 1.150 121 D CA 0.209 54.294 54.000 0.142 0.000 0.832 121 D CB 0.704 41.536 40.800 0.053 0.000 0.992 121 D HN 0.065 nan 8.370 nan 0.000 0.502 122 T N -0.350 114.537 114.554 0.555 0.000 2.923 122 T HA 0.763 5.113 4.350 -0.000 0.000 0.311 122 T C -1.199 173.798 174.700 0.494 0.000 1.183 122 T CA -0.726 61.639 62.100 0.442 0.000 1.020 122 T CB 1.930 70.983 68.868 0.308 0.000 1.165 122 T HN 0.219 nan 8.240 nan 0.000 0.482 123 A N 2.227 125.274 122.820 0.378 0.000 2.498 123 A HA 1.005 5.325 4.320 -0.000 0.000 0.298 123 A C -1.435 176.483 177.584 0.557 0.000 1.075 123 A CA -0.954 51.224 52.037 0.234 0.000 0.714 123 A CB 1.214 20.156 19.000 -0.097 0.000 1.299 123 A HN 1.027 nan 8.150 nan 0.000 0.407 124 F N -0.214 119.917 119.950 0.302 0.000 2.662 124 F HA 0.806 5.333 4.527 -0.000 0.000 0.312 124 F C -1.739 173.974 175.800 -0.144 0.000 1.113 124 F CA -1.175 56.969 58.000 0.241 0.000 0.951 124 F CB 1.380 40.498 39.000 0.197 0.000 1.344 124 F HN 0.602 nan 8.300 nan 0.000 0.462 125 L N 2.357 123.365 121.223 -0.358 0.000 2.346 125 L HA 0.901 5.241 4.340 -0.000 0.000 0.274 125 L C -1.245 175.703 176.870 0.130 0.000 1.007 125 L CA -0.975 53.464 54.840 -0.669 0.000 0.818 125 L CB 1.904 43.208 42.059 -1.259 0.000 1.284 125 L HN 1.109 nan 8.230 nan 0.000 0.424 126 A N 4.140 127.039 122.820 0.132 0.000 2.741 126 A HA 0.357 4.677 4.320 -0.000 0.000 0.298 126 A C -1.583 176.109 177.584 0.181 0.000 1.153 126 A CA -0.436 51.777 52.037 0.294 0.000 0.816 126 A CB 0.235 19.618 19.000 0.638 0.000 1.396 126 A HN 0.870 nan 8.150 nan 0.000 0.407 127 H N 1.874 120.943 119.070 -0.002 0.000 2.667 127 H HA 0.544 5.100 4.556 -0.000 0.000 0.353 127 H C -1.557 173.773 175.328 0.002 0.000 1.072 127 H CA -0.626 55.401 56.048 -0.035 0.000 1.214 127 H CB 2.004 31.686 29.762 -0.133 0.000 1.600 127 H HN 0.352 nan 8.280 nan 0.000 0.527 128 V N 6.118 125.792 119.914 -0.400 0.000 2.432 128 V HA 0.048 4.168 4.120 -0.000 0.000 0.271 128 V C -0.039 175.630 176.094 -0.708 0.000 1.046 128 V CA -0.315 61.748 62.300 -0.395 0.000 0.945 128 V CB 1.251 32.948 31.823 -0.210 0.000 0.992 128 V HN 0.495 nan 8.190 nan 0.000 0.471 129 V N 6.733 126.386 119.914 -0.434 0.000 2.304 129 V HA 0.122 4.242 4.120 -0.000 0.000 0.262 129 V C 1.317 177.308 176.094 -0.173 0.000 1.061 129 V CA 0.396 62.515 62.300 -0.302 0.000 0.872 129 V CB 0.956 32.680 31.823 -0.165 0.000 1.077 129 V HN 1.140 nan 8.190 nan 0.000 0.480 130 S N 3.968 119.588 115.700 -0.134 0.000 2.392 130 S HA -0.158 4.312 4.470 -0.000 0.000 0.232 130 S C 1.077 175.637 174.600 -0.065 0.000 1.041 130 S CA 1.029 59.181 58.200 -0.081 0.000 1.026 130 S CB 0.032 63.205 63.200 -0.045 0.000 0.845 130 S HN 0.662 nan 8.310 nan 0.000 0.465 131 R N 1.988 122.451 120.500 -0.062 0.000 2.695 131 R HA 0.200 4.540 4.340 -0.000 0.000 0.288 131 R C -0.934 175.333 176.300 -0.056 0.000 1.344 131 R CA -0.072 55.998 56.100 -0.051 0.000 1.005 131 R CB 1.190 31.470 30.300 -0.034 0.000 1.233 131 R HN 0.426 nan 8.270 nan 0.000 0.442 132 T N 0.150 114.664 114.554 -0.066 0.000 2.855 132 T HA 0.406 4.756 4.350 -0.000 0.000 0.314 132 T C 0.793 175.469 174.700 -0.041 0.000 1.077 132 T CA -0.103 61.956 62.100 -0.068 0.000 1.095 132 T CB 1.512 70.325 68.868 -0.091 0.000 0.987 132 T HN 0.605 nan 8.240 nan 0.000 0.546 133 G N -0.176 108.610 108.800 -0.023 0.000 3.211 133 G HA2 0.462 4.422 3.960 -0.000 0.000 0.167 133 G HA3 0.462 4.422 3.960 -0.000 0.000 0.167 133 G C 1.022 175.932 174.900 0.017 0.000 1.212 133 G CA -0.148 44.951 45.100 -0.002 0.000 0.928 133 G HN 0.886 nan 8.290 nan 0.000 0.607 134 S N -1.596 114.129 115.700 0.042 0.000 2.489 134 S HA -0.046 4.424 4.470 -0.000 0.000 0.228 134 S C 1.848 176.520 174.600 0.120 0.000 0.995 134 S CA 1.142 59.377 58.200 0.057 0.000 0.934 134 S CB -0.294 62.934 63.200 0.047 0.000 0.771 134 S HN 0.521 nan 8.310 nan 0.000 0.522 135 Y N 1.810 122.097 120.300 -0.021 0.000 2.301 135 Y HA 0.397 4.947 4.550 -0.000 0.000 0.295 135 Y C 1.739 177.624 175.900 -0.026 0.000 1.119 135 Y CA 0.308 58.398 58.100 -0.017 0.000 1.162 135 Y CB -0.387 38.072 38.460 -0.003 0.000 1.046 135 Y HN 0.203 nan 8.280 nan 0.000 0.538 136 L N -0.137 121.005 121.223 -0.135 0.000 2.341 136 L HA -0.067 4.273 4.340 -0.000 0.000 0.214 136 L C 2.254 179.017 176.870 -0.179 0.000 1.115 136 L CA 1.293 55.957 54.840 -0.293 0.000 0.820 136 L CB -0.405 41.484 42.059 -0.283 0.000 0.944 136 L HN 0.323 nan 8.230 nan 0.000 0.452 137 S N -2.420 113.227 115.700 -0.090 0.000 2.548 137 S HA -0.082 4.388 4.470 -0.000 0.000 0.215 137 S C 2.018 176.602 174.600 -0.027 0.000 0.976 137 S CA 0.534 58.701 58.200 -0.055 0.000 0.908 137 S CB 0.189 63.366 63.200 -0.038 0.000 0.781 137 S HN 0.304 nan 8.310 nan 0.000 0.519 138 S N 2.012 117.706 115.700 -0.011 0.000 2.402 138 S HA -0.157 4.313 4.470 -0.000 0.000 0.233 138 S C 1.724 176.313 174.600 -0.018 0.000 1.030 138 S CA 1.970 60.176 58.200 0.009 0.000 1.003 138 S CB -1.304 61.937 63.200 0.069 0.000 0.813 138 S HN 0.661 nan 8.310 nan 0.000 0.477 139 T N 2.243 116.768 114.554 -0.049 0.000 2.897 139 T HA 0.294 4.644 4.350 -0.000 0.000 0.271 139 T C 1.047 175.736 174.700 -0.019 0.000 1.084 139 T CA 1.014 63.092 62.100 -0.037 0.000 1.123 139 T CB -1.177 67.696 68.868 0.009 0.000 0.865 139 T HN 1.120 nan 8.240 nan 0.000 0.496 140 A N -0.249 122.562 122.820 -0.015 0.000 6.507 140 A HA 0.129 4.449 4.320 -0.000 0.000 0.242 140 A C 1.787 179.369 177.584 -0.004 0.000 2.201 140 A CA 0.621 52.652 52.037 -0.010 0.000 0.699 140 A CB -1.644 17.349 19.000 -0.012 0.000 0.971 140 A HN 1.497 nan 8.150 nan 0.000 0.369 141 G N -1.996 106.800 108.800 -0.006 0.000 2.857 141 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.237 141 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.237 141 G C 0.546 175.442 174.900 -0.006 0.000 1.074 141 G CA 2.183 47.281 45.100 -0.004 0.000 0.742 141 G HN 1.930 nan 8.290 nan 0.000 0.555 142 I N 0.743 121.309 120.570 -0.008 0.000 3.078 142 I HA 0.636 4.806 4.170 -0.000 0.000 0.318 142 I C 0.382 176.482 176.117 -0.027 0.000 1.016 142 I CA -0.187 61.099 61.300 -0.024 0.000 1.130 142 I CB 1.888 39.861 38.000 -0.044 0.000 1.397 142 I HN 0.075 nan 8.210 nan 0.000 0.570 143 T N 2.922 117.455 114.554 -0.034 0.000 2.971 143 T HA 0.340 4.690 4.350 -0.000 0.000 0.304 143 T C -0.483 174.199 174.700 -0.030 0.000 1.038 143 T CA -0.621 61.463 62.100 -0.027 0.000 1.007 143 T CB 1.126 69.980 68.868 -0.023 0.000 1.055 143 T HN 0.395 nan 8.240 nan 0.000 0.451 144 L N 3.154 124.363 121.223 -0.023 0.000 2.737 144 L HA 0.230 4.570 4.340 -0.000 0.000 0.275 144 L C 1.317 178.172 176.870 -0.024 0.000 1.179 144 L CA 1.788 56.615 54.840 -0.022 0.000 0.970 144 L CB -0.423 41.628 42.059 -0.014 0.000 1.268 144 L HN 1.240 nan 8.230 nan 0.000 0.485 145 G N 2.672 111.454 108.800 -0.030 0.000 2.159 145 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.227 145 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.227 145 G C -0.056 174.823 174.900 -0.034 0.000 0.986 145 G CA -0.187 44.895 45.100 -0.029 0.000 0.651 145 G HN 0.601 nan 8.290 nan 0.000 0.523 146 D N 0.948 121.323 120.400 -0.041 0.000 2.268 146 D HA 0.576 5.216 4.640 -0.000 0.000 0.249 146 D C -2.168 174.096 176.300 -0.059 0.000 1.008 146 D CA -1.456 52.518 54.000 -0.044 0.000 0.939 146 D CB 1.589 42.365 40.800 -0.041 0.000 1.170 146 D HN 0.076 nan 8.370 nan 0.000 0.468 147 P HA 0.244 nan 4.420 nan 0.000 0.272 147 P C -0.580 176.670 177.300 -0.084 0.000 1.223 147 P CA -0.315 62.741 63.100 -0.073 0.000 0.784 147 P CB 0.713 32.378 31.700 -0.060 0.000 0.923 148 M N 1.072 120.606 119.600 -0.109 0.000 2.373 148 M HA 0.600 5.080 4.480 -0.000 0.000 0.290 148 M C -1.952 174.273 176.300 -0.125 0.000 1.143 148 M CA -0.716 54.512 55.300 -0.121 0.000 0.949 148 M CB 2.128 34.613 32.600 -0.191 0.000 1.756 148 M HN 0.407 nan 8.290 nan 0.000 0.494 149 A N 3.217 125.988 122.820 -0.082 0.000 2.312 149 A HA 0.628 4.948 4.320 -0.000 0.000 0.326 149 A C -2.100 175.496 177.584 0.021 0.000 1.172 149 A CA -0.380 51.629 52.037 -0.047 0.000 0.821 149 A CB 0.792 19.770 19.000 -0.037 0.000 1.166 149 A HN 0.883 nan 8.150 nan 0.000 0.493 150 Y N 2.938 123.194 120.300 -0.074 0.000 2.526 150 Y HA 0.496 5.046 4.550 0.000 0.000 0.328 150 Y C -1.441 174.438 175.900 -0.034 0.000 0.995 150 Y CA -0.949 57.158 58.100 0.013 0.000 1.304 150 Y CB 0.870 39.296 38.460 -0.057 0.000 1.096 150 Y HN 0.484 nan 8.280 nan 0.000 0.499 151 L N 6.341 127.627 121.223 0.104 0.000 2.307 151 L HA 0.656 4.996 4.340 -0.000 0.000 0.284 151 L C -0.867 175.958 176.870 -0.075 0.000 1.023 151 L CA -1.160 53.510 54.840 -0.284 0.000 0.810 151 L CB 1.589 43.091 42.059 -0.929 0.000 1.231 151 L HN 0.354 nan 8.230 nan 0.000 0.423 152 V N 2.203 122.161 119.914 0.074 0.000 2.711 152 V HA 0.963 5.083 4.120 -0.000 0.000 0.304 152 V C -0.388 176.032 176.094 0.543 0.000 1.097 152 V CA -0.526 61.941 62.300 0.279 0.000 0.906 152 V CB 1.578 33.514 31.823 0.189 0.000 1.015 152 V HN 0.954 nan 8.190 nan 0.000 0.427 153 A N 6.137 129.352 122.820 0.659 0.000 2.564 153 A HA 1.023 5.343 4.320 -0.000 0.000 0.291 153 A C -3.339 174.621 177.584 0.628 0.000 1.102 153 A CA -1.350 51.115 52.037 0.713 0.000 0.660 153 A CB 1.972 21.335 19.000 0.605 0.000 1.283 153 A HN 0.549 nan 8.150 nan 0.000 0.430 154 P HA 0.351 nan 4.420 nan 0.000 0.276 154 P C -2.073 175.329 177.300 0.170 0.000 1.261 154 P CA -1.219 61.977 63.100 0.159 0.000 0.800 154 P CB 0.224 31.935 31.700 0.019 0.000 1.066 155 P HA -0.145 nan 4.420 nan 0.000 0.216 155 P C 1.542 178.926 177.300 0.140 0.000 1.153 155 P CA 1.218 64.398 63.100 0.133 0.000 0.858 155 P CB -0.097 31.654 31.700 0.084 0.000 0.789 156 L N -0.649 120.634 121.223 0.100 0.000 2.068 156 L HA -0.136 4.204 4.340 -0.000 0.000 0.204 156 L C 2.151 179.091 176.870 0.116 0.000 1.076 156 L CA 1.721 56.612 54.840 0.086 0.000 0.753 156 L CB -0.609 41.468 42.059 0.031 0.000 0.910 156 L HN -0.191 nan 8.230 nan 0.000 0.439 157 E N 0.335 120.600 120.200 0.107 0.000 2.097 157 E HA -0.260 4.090 4.350 -0.000 0.000 0.196 157 E C 2.122 178.835 176.600 0.190 0.000 1.000 157 E CA 1.612 58.077 56.400 0.108 0.000 0.804 157 E CB -0.436 29.301 29.700 0.062 0.000 0.740 157 E HN 0.635 nan 8.360 nan 0.000 0.454 158 A N 0.159 123.151 122.820 0.286 0.000 1.969 158 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 158 A C 2.289 180.092 177.584 0.365 0.000 1.169 158 A CA 1.815 54.125 52.037 0.456 0.000 0.635 158 A CB -0.757 18.504 19.000 0.435 0.000 0.810 158 A HN 0.257 nan 8.150 nan 0.000 0.445 159 T N -1.751 112.965 114.554 0.269 0.000 2.737 159 T HA -0.131 4.219 4.350 -0.000 0.000 0.265 159 T C 1.837 176.658 174.700 0.202 0.000 1.038 159 T CA 1.606 63.830 62.100 0.208 0.000 1.144 159 T CB -0.393 68.585 68.868 0.183 0.000 0.866 159 T HN 0.533 nan 8.240 nan 0.000 0.434 160 Y N 1.879 122.221 120.300 0.069 0.000 2.263 160 Y HA 0.121 4.671 4.550 -0.000 0.000 0.292 160 Y C 2.508 178.433 175.900 0.043 0.000 1.130 160 Y CA 0.808 58.928 58.100 0.032 0.000 1.179 160 Y CB -0.779 37.684 38.460 0.004 0.000 0.998 160 Y HN 0.191 nan 8.280 nan 0.000 0.532 161 G N 0.163 109.055 108.800 0.153 0.000 2.422 161 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 161 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 161 G C 1.701 176.790 174.900 0.314 0.000 1.146 161 G CA 1.273 46.467 45.100 0.157 0.000 0.769 161 G HN 0.471 nan 8.290 nan 0.000 0.547 162 I N 0.549 121.265 120.570 0.244 0.000 2.286 162 I HA -0.067 4.103 4.170 -0.000 0.000 0.245 162 I C 2.374 178.482 176.117 -0.014 0.000 1.104 162 I CA 1.305 62.653 61.300 0.080 0.000 1.397 162 I CB -0.185 37.806 38.000 -0.015 0.000 1.072 162 I HN 0.151 nan 8.210 nan 0.000 0.417 163 D N 1.231 121.606 120.400 -0.042 0.000 2.104 163 D HA -0.213 4.426 4.640 -0.000 0.000 0.194 163 D C 2.188 178.427 176.300 -0.101 0.000 0.994 163 D CA 1.680 55.632 54.000 -0.080 0.000 0.830 163 D CB 0.092 40.843 40.800 -0.082 0.000 0.959 163 D HN 0.292 nan 8.370 nan 0.000 0.452 164 A N 0.281 123.012 122.820 -0.149 0.000 1.930 164 A HA 0.098 4.418 4.320 -0.000 0.000 0.217 164 A C 2.359 179.908 177.584 -0.059 0.000 1.175 164 A CA 1.880 53.825 52.037 -0.154 0.000 0.627 164 A CB -1.010 17.838 19.000 -0.252 0.000 0.815 164 A HN 0.342 nan 8.150 nan 0.000 0.443 165 A N -0.034 122.788 122.820 0.004 0.000 1.908 165 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 165 A C 2.135 179.712 177.584 -0.012 0.000 1.181 165 A CA 1.613 53.667 52.037 0.028 0.000 0.627 165 A CB -0.615 18.422 19.000 0.062 0.000 0.818 165 A HN 0.484 nan 8.150 nan 0.000 0.445 166 L N -1.213 119.991 121.223 -0.031 0.000 2.141 166 L HA -0.121 4.219 4.340 -0.000 0.000 0.209 166 L C 2.378 179.225 176.870 -0.038 0.000 1.094 166 L CA 1.400 56.216 54.840 -0.039 0.000 0.763 166 L CB -0.314 41.714 42.059 -0.053 0.000 0.908 166 L HN 0.302 nan 8.230 nan 0.000 0.437 167 K N -0.503 119.870 120.400 -0.046 0.000 2.365 167 K HA -0.052 4.268 4.320 -0.000 0.000 0.199 167 K C 1.720 178.299 176.600 -0.034 0.000 1.045 167 K CA 1.124 57.385 56.287 -0.043 0.000 0.962 167 K CB 0.082 32.548 32.500 -0.056 0.000 0.759 167 K HN 0.223 nan 8.250 nan 0.000 0.469 168 S N -0.670 115.012 115.700 -0.030 0.000 2.663 168 S HA 0.495 4.965 4.470 -0.000 0.000 0.243 168 S C -0.141 174.451 174.600 -0.014 0.000 1.009 168 S CA -0.259 57.928 58.200 -0.022 0.000 0.988 168 S CB 0.652 63.839 63.200 -0.022 0.000 0.896 168 S HN 0.152 nan 8.310 nan 0.000 0.502 169 A N 1.243 124.053 122.820 -0.016 0.000 2.567 169 A HA 0.519 4.839 4.320 -0.000 0.000 0.291 169 A C -1.969 175.605 177.584 -0.017 0.000 1.048 169 A CA -0.550 51.479 52.037 -0.014 0.000 0.661 169 A CB 0.355 19.349 19.000 -0.009 0.000 1.288 169 A HN 0.399 nan 8.150 nan 0.000 0.424 170 D N 1.035 121.425 120.400 -0.016 0.000 2.483 170 D HA 0.431 5.071 4.640 -0.000 0.000 0.220 170 D C 0.156 176.445 176.300 -0.019 0.000 1.173 170 D CA 0.008 53.998 54.000 -0.017 0.000 0.964 170 D CB 0.241 41.031 40.800 -0.015 0.000 1.046 170 D HN 1.308 nan 8.370 nan 0.000 0.517 171 V N -1.693 118.208 119.914 -0.022 0.000 3.159 171 V HA 0.597 4.717 4.120 -0.000 0.000 0.308 171 V C -1.017 175.061 176.094 -0.026 0.000 1.190 171 V CA -1.054 61.232 62.300 -0.023 0.000 1.037 171 V CB 2.338 34.146 31.823 -0.024 0.000 1.060 171 V HN 0.319 nan 8.190 nan 0.000 0.437 172 Q N 1.588 121.373 119.800 -0.026 0.000 2.345 172 Q HA 0.563 4.903 4.340 -0.000 0.000 0.268 172 Q C -1.156 174.827 176.000 -0.028 0.000 1.054 172 Q CA -0.713 55.074 55.803 -0.027 0.000 0.835 172 Q CB 3.198 31.923 28.738 -0.021 0.000 1.339 172 Q HN 0.850 nan 8.270 nan 0.000 0.447 173 L N 1.836 123.037 121.223 -0.037 0.000 2.295 173 L HA 0.252 4.592 4.340 -0.000 0.000 0.288 173 L C 0.574 177.429 176.870 -0.025 0.000 1.079 173 L CA 0.089 54.903 54.840 -0.042 0.000 0.830 173 L CB 0.629 42.646 42.059 -0.070 0.000 1.200 173 L HN 0.879 nan 8.230 nan 0.000 0.438 174 A N 3.168 125.983 122.820 -0.008 0.000 1.901 174 A HA 0.176 4.496 4.320 -0.000 0.000 0.210 174 A C 0.780 178.348 177.584 -0.026 0.000 1.208 174 A CA 0.679 52.717 52.037 0.001 0.000 0.644 174 A CB 0.132 19.154 19.000 0.038 0.000 0.863 174 A HN 0.609 nan 8.150 nan 0.000 0.454 175 T N -1.378 113.126 114.554 -0.084 0.000 2.876 175 T HA 0.540 4.890 4.350 -0.000 0.000 0.289 175 T C -1.610 172.994 174.700 -0.160 0.000 1.014 175 T CA -0.197 61.777 62.100 -0.209 0.000 0.986 175 T CB 1.594 70.176 68.868 -0.476 0.000 1.021 175 T HN 0.234 nan 8.240 nan 0.000 0.458 176 Y N 1.955 122.099 120.300 -0.260 0.000 2.332 176 Y HA 0.585 5.135 4.550 -0.000 0.000 0.325 176 Y C -1.469 174.323 175.900 -0.181 0.000 1.054 176 Y CA -1.454 56.520 58.100 -0.210 0.000 1.119 176 Y CB 1.249 39.636 38.460 -0.122 0.000 1.168 176 Y HN 0.513 nan 8.280 nan 0.000 0.439 177 V N 10.206 129.806 119.914 -0.523 0.000 2.288 177 V HA 0.506 4.626 4.120 -0.000 0.000 0.266 177 V C -2.339 173.394 176.094 -0.602 0.000 1.048 177 V CA -2.504 59.490 62.300 -0.509 0.000 0.842 177 V CB 0.652 32.309 31.823 -0.276 0.000 1.064 177 V HN 0.682 nan 8.190 nan 0.000 0.472 178 P HA 0.186 nan 4.420 nan 0.000 0.267 178 P C -2.184 175.030 177.300 -0.143 0.000 1.200 178 P CA -1.205 61.639 63.100 -0.427 0.000 0.772 178 P CB 0.214 31.725 31.700 -0.315 0.000 0.855 179 P HA -0.167 nan 4.420 nan 0.000 0.222 179 P C -1.513 175.817 177.300 0.051 0.000 1.157 179 P CA 2.401 65.529 63.100 0.047 0.000 0.905 179 P CB -2.083 29.653 31.700 0.059 0.000 0.792 180 P HA 0.068 nan 4.420 nan 0.000 0.252 180 P C 0.025 177.365 177.300 0.066 0.000 1.727 180 P CA 0.342 63.477 63.100 0.058 0.000 1.134 180 P CB -0.263 31.468 31.700 0.051 0.000 1.876 181 S N 2.401 118.154 115.700 0.089 0.000 2.606 181 S HA 0.032 4.502 4.470 -0.000 0.000 0.257 181 S C 1.508 176.188 174.600 0.133 0.000 1.327 181 S CA -0.368 57.892 58.200 0.101 0.000 0.984 181 S CB 0.624 63.917 63.200 0.154 0.000 0.941 181 S HN 0.339 nan 8.310 nan 0.000 0.576 182 E N 0.496 120.758 120.200 0.103 0.000 2.085 182 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 182 E C 1.815 178.518 176.600 0.171 0.000 0.994 182 E CA 1.657 58.115 56.400 0.098 0.000 0.801 182 E CB -1.302 28.301 29.700 -0.163 0.000 0.743 182 E HN 0.745 nan 8.360 nan 0.000 0.453 183 T N 0.270 114.929 114.554 0.176 0.000 3.118 183 T HA -0.039 4.311 4.350 -0.000 0.000 0.260 183 T C 0.140 174.988 174.700 0.246 0.000 1.139 183 T CA 0.494 62.733 62.100 0.232 0.000 1.085 183 T CB -0.150 68.880 68.868 0.270 0.000 0.934 183 T HN 0.135 nan 8.240 nan 0.000 0.518 184 N N -0.477 118.333 118.700 0.183 0.000 2.882 184 N HA -0.131 4.609 4.740 -0.000 0.000 0.249 184 N C -0.895 174.607 175.510 -0.014 0.000 1.079 184 N CA 0.603 53.693 53.050 0.067 0.000 0.800 184 N CB -1.607 36.881 38.487 0.002 0.000 1.124 184 N HN 0.494 nan 8.380 nan 0.000 0.557 185 Y N -0.082 120.294 120.300 0.126 0.000 2.618 185 Y HA 0.632 5.182 4.550 -0.000 0.000 0.326 185 Y C 0.901 176.884 175.900 0.138 0.000 1.168 185 Y CA -0.394 57.802 58.100 0.160 0.000 1.269 185 Y CB 1.550 40.138 38.460 0.213 0.000 1.388 185 Y HN -0.060 nan 8.280 nan 0.000 0.528 186 S N -0.008 115.907 115.700 0.359 0.000 2.568 186 S HA 0.902 5.372 4.470 -0.000 0.000 0.293 186 S C -1.504 173.243 174.600 0.244 0.000 1.089 186 S CA -0.307 58.032 58.200 0.232 0.000 0.945 186 S CB 1.120 64.452 63.200 0.220 0.000 1.077 186 S HN 0.840 nan 8.310 nan 0.000 0.485 187 A N 1.409 124.301 122.820 0.119 0.000 2.572 187 A HA 0.965 5.285 4.320 -0.000 0.000 0.295 187 A C -1.049 176.495 177.584 -0.068 0.000 1.072 187 A CA -0.304 51.758 52.037 0.042 0.000 0.691 187 A CB 1.430 20.433 19.000 0.005 0.000 1.291 187 A HN 1.642 nan 8.150 nan 0.000 0.404 188 A N 0.633 123.364 122.820 -0.149 0.000 2.517 188 A HA 0.747 5.067 4.320 -0.000 0.000 0.297 188 A C -1.295 176.218 177.584 -0.119 0.000 1.050 188 A CA -0.435 51.481 52.037 -0.201 0.000 0.694 188 A CB 0.756 19.715 19.000 -0.068 0.000 1.277 188 A HN 0.857 nan 8.150 nan 0.000 0.400 189 F N 1.886 121.706 119.950 -0.217 0.000 2.427 189 F HA 0.650 5.177 4.527 -0.000 0.000 0.346 189 F C -0.201 175.510 175.800 -0.149 0.000 1.120 189 F CA -0.786 57.074 58.000 -0.233 0.000 1.033 189 F CB 1.561 40.398 39.000 -0.272 0.000 1.126 189 F HN 0.331 nan 8.300 nan 0.000 0.462 190 L N 2.527 123.787 121.223 0.062 0.000 2.381 190 L HA 0.611 4.950 4.340 -0.000 0.000 0.268 190 L C -0.381 176.482 176.870 -0.012 0.000 0.997 190 L CA -0.724 54.119 54.840 0.005 0.000 0.818 190 L CB 2.399 44.443 42.059 -0.025 0.000 1.310 190 L HN 0.518 nan 8.230 nan 0.000 0.416 191 T N 0.405 114.948 114.554 -0.018 0.000 2.943 191 T HA 0.874 5.224 4.350 -0.000 0.000 0.284 191 T C 0.128 174.811 174.700 -0.028 0.000 1.015 191 T CA -0.452 61.632 62.100 -0.028 0.000 1.042 191 T CB 1.933 70.786 68.868 -0.025 0.000 1.055 191 T HN 0.948 nan 8.240 nan 0.000 0.500 192 G N 0.559 109.340 108.800 -0.031 0.000 2.313 192 G HA2 0.447 4.407 3.960 -0.000 0.000 0.296 192 G HA3 0.447 4.407 3.960 -0.000 0.000 0.296 192 G C -0.443 174.440 174.900 -0.029 0.000 1.356 192 G CA -0.394 44.690 45.100 -0.027 0.000 0.833 192 G HN 0.973 nan 8.290 nan 0.000 0.552 193 S N -0.488 115.197 115.700 -0.025 0.000 2.560 193 S HA 0.078 4.548 4.470 -0.000 0.000 0.276 193 S C 1.107 175.690 174.600 -0.028 0.000 1.350 193 S CA 0.853 59.039 58.200 -0.024 0.000 1.024 193 S CB 1.365 64.554 63.200 -0.018 0.000 0.864 193 S HN 0.746 nan 8.310 nan 0.000 0.536 194 Q N 0.915 120.697 119.800 -0.029 0.000 2.488 194 Q HA 0.050 4.390 4.340 -0.000 0.000 0.211 194 Q C 1.534 177.518 176.000 -0.027 0.000 0.967 194 Q CA 1.104 56.886 55.803 -0.035 0.000 0.926 194 Q CB -0.335 28.382 28.738 -0.034 0.000 0.992 194 Q HN 0.904 nan 8.270 nan 0.000 0.506 195 A N -1.173 121.636 122.820 -0.019 0.000 2.259 195 A HA 0.391 4.711 4.320 -0.000 0.000 0.213 195 A C 1.838 179.417 177.584 -0.008 0.000 1.209 195 A CA 0.637 52.667 52.037 -0.011 0.000 0.910 195 A CB 0.111 19.107 19.000 -0.007 0.000 0.946 195 A HN 0.269 nan 8.150 nan 0.000 0.497 196 A N -1.135 121.678 122.820 -0.012 0.000 2.067 196 A HA 0.013 4.333 4.320 -0.000 0.000 0.217 196 A C 1.701 179.279 177.584 -0.011 0.000 1.156 196 A CA 1.346 53.377 52.037 -0.010 0.000 0.683 196 A CB -0.884 18.108 19.000 -0.013 0.000 0.808 196 A HN 0.512 nan 8.150 nan 0.000 0.455 197 C N -0.934 118.355 119.300 -0.018 0.000 2.576 197 C HA 0.198 4.658 4.460 -0.000 0.000 0.267 197 C C 2.205 177.190 174.990 -0.009 0.000 1.364 197 C CA 0.863 59.868 59.018 -0.022 0.000 1.723 197 C CB -1.161 26.553 27.740 -0.042 0.000 1.778 197 C HN 0.692 nan 8.230 nan 0.000 0.572 198 K N 0.588 120.988 120.400 -0.001 0.000 2.335 198 K HA 0.226 4.546 4.320 -0.000 0.000 0.195 198 K C 2.008 178.623 176.600 0.025 0.000 1.058 198 K CA 0.823 57.118 56.287 0.013 0.000 0.988 198 K CB -0.048 32.456 32.500 0.006 0.000 0.880 198 K HN 0.294 nan 8.250 nan 0.000 0.513 199 A N 1.072 123.902 122.820 0.016 0.000 1.855 199 A HA 0.059 4.379 4.320 -0.000 0.000 0.213 199 A C 2.320 179.921 177.584 0.029 0.000 1.195 199 A CA 1.420 53.468 52.037 0.018 0.000 0.610 199 A CB -0.890 18.114 19.000 0.006 0.000 0.837 199 A HN 0.347 nan 8.150 nan 0.000 0.444 200 A N -0.725 122.110 122.820 0.024 0.000 1.903 200 A HA -0.270 4.050 4.320 -0.000 0.000 0.219 200 A C 2.329 179.969 177.584 0.093 0.000 1.191 200 A CA 1.951 54.012 52.037 0.039 0.000 0.638 200 A CB -1.458 17.550 19.000 0.014 0.000 0.823 200 A HN 0.598 nan 8.150 nan 0.000 0.451 201 C N -1.162 118.191 119.300 0.089 0.000 2.429 201 C HA -0.113 4.347 4.460 -0.000 0.000 0.277 201 C C 2.693 177.789 174.990 0.177 0.000 1.262 201 C CA 1.367 60.479 59.018 0.155 0.000 1.733 201 C CB -1.802 26.010 27.740 0.120 0.000 2.010 201 C HN 0.769 nan 8.230 nan 0.000 0.483 202 N N 0.635 119.398 118.700 0.104 0.000 2.058 202 N HA -0.093 4.647 4.740 -0.000 0.000 0.191 202 N C 1.869 177.405 175.510 0.043 0.000 1.037 202 N CA 1.686 54.779 53.050 0.071 0.000 0.848 202 N CB -0.284 38.230 38.487 0.044 0.000 1.021 202 N HN 0.474 nan 8.380 nan 0.000 0.422 203 A N 0.398 123.243 122.820 0.041 0.000 1.892 203 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 203 A C 2.060 179.648 177.584 0.007 0.000 1.188 203 A CA 1.384 53.427 52.037 0.009 0.000 0.631 203 A CB -1.174 17.831 19.000 0.008 0.000 0.822 203 A HN 0.409 nan 8.150 nan 0.000 0.447 204 F N 1.272 121.188 119.950 -0.057 0.000 2.025 204 F HA -0.224 4.303 4.527 -0.000 0.000 0.297 204 F C 2.788 178.506 175.800 -0.137 0.000 1.132 204 F CA 2.679 60.639 58.000 -0.067 0.000 1.191 204 F CB -0.973 38.021 39.000 -0.010 0.000 0.963 204 F HN 0.294 nan 8.300 nan 0.000 0.481 205 T N -1.445 112.999 114.554 -0.184 0.000 2.977 205 T HA -0.158 4.192 4.350 -0.000 0.000 0.271 205 T C 1.667 176.119 174.700 -0.413 0.000 1.105 205 T CA 1.795 63.608 62.100 -0.480 0.000 1.116 205 T CB -0.577 68.261 68.868 -0.050 0.000 0.878 205 T HN 0.302 nan 8.240 nan 0.000 0.509 206 D N 0.931 121.193 120.400 -0.230 0.000 2.137 206 D HA 0.183 4.823 4.640 -0.000 0.000 0.202 206 D C 2.450 178.647 176.300 -0.173 0.000 0.970 206 D CA 1.250 55.157 54.000 -0.155 0.000 0.837 206 D CB -0.542 40.210 40.800 -0.080 0.000 0.981 206 D HN 0.561 nan 8.370 nan 0.000 0.475 207 A N 0.579 123.270 122.820 -0.214 0.000 1.972 207 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 207 A C 2.386 179.885 177.584 -0.142 0.000 1.169 207 A CA 1.089 53.048 52.037 -0.130 0.000 0.635 207 A CB -0.449 18.436 19.000 -0.191 0.000 0.810 207 A HN 0.159 nan 8.150 nan 0.000 0.446 208 V N 0.053 119.718 119.914 -0.415 0.000 2.488 208 V HA -0.153 3.967 4.120 -0.000 0.000 0.246 208 V C 2.441 178.389 176.094 -0.242 0.000 1.046 208 V CA 1.372 63.427 62.300 -0.409 0.000 1.053 208 V CB -0.764 30.578 31.823 -0.802 0.000 0.679 208 V HN 0.530 nan 8.190 nan 0.000 0.458 209 L N -0.007 121.070 121.223 -0.244 0.000 2.044 209 L HA -0.122 4.218 4.340 -0.000 0.000 0.205 209 L C 2.668 179.515 176.870 -0.038 0.000 1.075 209 L CA 1.642 56.426 54.840 -0.093 0.000 0.747 209 L CB -0.912 41.108 42.059 -0.066 0.000 0.903 209 L HN 0.407 nan 8.230 nan 0.000 0.435 210 E N 0.704 120.883 120.200 -0.034 0.000 2.068 210 E HA -0.283 4.067 4.350 -0.000 0.000 0.207 210 E C 2.109 178.708 176.600 -0.003 0.000 1.032 210 E CA 1.563 57.966 56.400 0.005 0.000 0.839 210 E CB -0.319 29.414 29.700 0.055 0.000 0.758 210 E HN 0.313 nan 8.360 nan 0.000 0.457 211 I N 1.455 122.018 120.570 -0.012 0.000 2.194 211 I HA -0.266 3.904 4.170 -0.000 0.000 0.246 211 I C 2.517 178.628 176.117 -0.010 0.000 1.093 211 I CA 1.321 62.602 61.300 -0.033 0.000 1.355 211 I CB -1.691 36.286 38.000 -0.038 0.000 1.046 211 I HN 0.072 nan 8.210 nan 0.000 0.413 212 A N 0.321 123.144 122.820 0.005 0.000 1.933 212 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 212 A C 2.519 180.121 177.584 0.030 0.000 1.175 212 A CA 1.603 53.661 52.037 0.035 0.000 0.628 212 A CB -0.498 18.540 19.000 0.064 0.000 0.814 212 A HN 0.327 nan 8.150 nan 0.000 0.444 213 R N -1.142 119.369 120.500 0.019 0.000 2.057 213 R HA 0.012 4.352 4.340 -0.000 0.000 0.229 213 R C 1.683 177.987 176.300 0.007 0.000 1.136 213 R CA 1.642 57.751 56.100 0.016 0.000 0.952 213 R CB -0.087 30.221 30.300 0.014 0.000 0.848 213 R HN 0.516 nan 8.270 nan 0.000 0.430 214 N N -1.479 117.220 118.700 -0.002 0.000 3.420 214 N HA 0.195 4.935 4.740 -0.000 0.000 0.211 214 N C -1.996 173.500 175.510 -0.024 0.000 1.201 214 N CA -0.137 52.907 53.050 -0.010 0.000 1.134 214 N CB -0.965 37.516 38.487 -0.010 0.000 1.366 214 N HN -0.156 nan 8.380 nan 0.000 0.606 215 P HA 0.000 nan 4.420 nan 0.000 0.216 215 P CA 0.000 63.057 63.100 -0.072 0.000 0.800 215 P CB 0.000 31.620 31.700 -0.134 0.000 0.726