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_A 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 0.000 177.384 177.300 0.140 0.000 1.155 2 P CA 0.000 63.156 63.100 0.093 0.000 0.800 2 P CB 0.000 31.783 31.700 0.138 0.000 0.726 3 A N 1.854 124.756 122.820 0.136 0.000 1.904 3 A HA 0.041 4.361 4.320 -0.001 0.000 0.207 3 A C 0.477 178.194 177.584 0.221 0.000 1.231 3 A CA 1.582 53.706 52.037 0.146 0.000 0.655 3 A CB -0.620 18.451 19.000 0.118 0.000 0.875 3 A HN 0.463 nan 8.150 nan 0.000 0.478 4 L N 0.469 121.824 121.223 0.221 0.000 2.839 4 L HA 0.364 4.704 4.340 -0.001 0.000 0.259 4 L C -1.403 175.568 176.870 0.169 0.000 1.369 4 L CA -0.744 54.255 54.840 0.265 0.000 0.845 4 L CB 0.326 42.564 42.059 0.298 0.000 1.181 4 L HN 0.095 nan 8.230 nan 0.000 0.529 5 D N 1.317 121.843 120.400 0.210 0.000 2.488 5 D HA 0.085 4.725 4.640 -0.001 0.000 0.238 5 D C 0.502 176.825 176.300 0.038 0.000 1.138 5 D CA -0.014 54.078 54.000 0.154 0.000 0.873 5 D CB 1.059 42.004 40.800 0.242 0.000 1.183 5 D HN -0.043 nan 8.370 nan 0.000 0.458 6 L N 2.205 123.410 121.223 -0.029 0.000 2.529 6 L HA 0.029 4.368 4.340 -0.001 0.000 0.287 6 L C 0.555 177.310 176.870 -0.192 0.000 1.241 6 L CA 0.396 55.160 54.840 -0.127 0.000 0.857 6 L CB -0.151 41.853 42.059 -0.092 0.000 1.113 6 L HN 0.297 nan 8.230 nan 0.000 0.504 7 I N 3.039 123.432 120.570 -0.295 0.000 2.312 7 I HA 0.261 4.431 4.170 -0.001 0.000 0.290 7 I C 0.390 176.406 176.117 -0.168 0.000 1.008 7 I CA -0.628 60.490 61.300 -0.303 0.000 1.226 7 I CB 0.669 38.365 38.000 -0.508 0.000 1.371 7 I HN 0.510 nan 8.210 nan 0.000 0.468 8 R N 6.246 126.685 120.500 -0.101 0.000 2.309 8 R HA 0.391 4.731 4.340 -0.001 0.000 0.331 8 R C -2.563 173.695 176.300 -0.071 0.000 1.116 8 R CA -1.364 54.691 56.100 -0.074 0.000 0.970 8 R CB -0.624 29.651 30.300 -0.042 0.000 1.024 8 R HN 0.238 nan 8.270 nan 0.000 0.472 9 P HA 0.030 nan 4.420 nan 0.000 0.269 9 P C -0.773 176.495 177.300 -0.053 0.000 1.215 9 P CA -0.367 62.693 63.100 -0.067 0.000 0.780 9 P CB 1.210 32.871 31.700 -0.065 0.000 0.898 10 S N 0.077 115.750 115.700 -0.046 0.000 2.542 10 S HA 0.493 4.963 4.470 -0.001 0.000 0.293 10 S C -0.546 174.034 174.600 -0.033 0.000 1.089 10 S CA -0.836 57.342 58.200 -0.035 0.000 0.961 10 S CB 0.961 64.145 63.200 -0.027 0.000 1.062 10 S HN 0.122 nan 8.310 nan 0.000 0.483 11 V N 3.044 122.942 119.914 -0.027 0.000 2.555 11 V HA 0.283 4.403 4.120 -0.001 0.000 0.286 11 V C 1.634 177.719 176.094 -0.015 0.000 1.044 11 V CA 0.532 62.819 62.300 -0.021 0.000 1.026 11 V CB 0.991 32.803 31.823 -0.018 0.000 0.981 11 V HN 1.197 nan 8.190 nan 0.000 0.480 12 T N 1.160 115.706 114.554 -0.012 0.000 3.023 12 T HA 0.609 4.958 4.350 -0.001 0.000 0.249 12 T C 0.382 175.082 174.700 -0.000 0.000 1.050 12 T CA 0.499 62.596 62.100 -0.006 0.000 1.088 12 T CB 0.511 69.376 68.868 -0.005 0.000 0.946 12 T HN 1.088 nan 8.240 nan 0.000 0.480 13 A N 0.356 123.176 122.820 0.001 0.000 2.566 13 A HA 0.770 5.090 4.320 -0.001 0.000 0.290 13 A C -1.720 175.867 177.584 0.005 0.000 1.071 13 A CA -0.960 51.080 52.037 0.005 0.000 0.658 13 A CB 1.307 20.313 19.000 0.010 0.000 1.285 13 A HN 0.467 nan 8.150 nan 0.000 0.427 14 M N 0.361 119.965 119.600 0.006 0.000 2.346 14 M HA 0.680 5.159 4.480 -0.001 0.000 0.287 14 M C -1.705 174.600 176.300 0.007 0.000 1.100 14 M CA -0.124 55.179 55.300 0.006 0.000 0.950 14 M CB 1.721 34.322 32.600 0.001 0.000 1.815 14 M HN 0.880 nan 8.290 nan 0.000 0.497 15 R N 2.089 122.594 120.500 0.009 0.000 2.629 15 R HA 0.767 5.106 4.340 -0.001 0.000 0.266 15 R C -1.892 174.413 176.300 0.009 0.000 1.051 15 R CA -0.684 55.422 56.100 0.010 0.000 0.895 15 R CB 2.724 33.033 30.300 0.015 0.000 1.246 15 R HN 0.472 nan 8.270 nan 0.000 0.459 16 V N 3.824 123.742 119.914 0.007 0.000 2.435 16 V HA 0.510 4.630 4.120 -0.001 0.000 0.290 16 V C 0.003 176.102 176.094 0.009 0.000 1.030 16 V CA -0.682 61.621 62.300 0.005 0.000 0.881 16 V CB 1.716 33.540 31.823 0.002 0.000 0.983 16 V HN 0.580 nan 8.190 nan 0.000 0.445 17 I N 3.663 124.238 120.570 0.008 0.000 2.297 17 I HA 0.330 4.500 4.170 -0.001 0.000 0.291 17 I C 1.472 177.593 176.117 0.007 0.000 1.033 17 I CA -0.333 60.976 61.300 0.015 0.000 1.253 17 I CB 1.475 39.487 38.000 0.021 0.000 1.396 17 I HN 0.786 nan 8.210 nan 0.000 0.476 18 A N 4.388 127.213 122.820 0.009 0.000 1.940 18 A HA -0.131 4.189 4.320 -0.001 0.000 0.219 18 A C 1.336 178.923 177.584 0.004 0.000 1.176 18 A CA 1.522 53.563 52.037 0.005 0.000 0.631 18 A CB -0.029 18.975 19.000 0.006 0.000 0.814 18 A HN 0.597 nan 8.150 nan 0.000 0.446 19 S N -0.219 115.487 115.700 0.009 0.000 2.461 19 S HA 0.431 4.901 4.470 -0.001 0.000 0.216 19 S C -0.398 174.212 174.600 0.018 0.000 1.201 19 S CA -0.230 57.976 58.200 0.009 0.000 1.171 19 S CB 0.178 63.384 63.200 0.010 0.000 1.169 19 S HN 1.067 nan 8.310 nan 0.000 0.456 20 V N 3.353 123.272 119.914 0.009 0.000 2.752 20 V HA 0.210 4.330 4.120 -0.001 0.000 0.306 20 V C 0.652 176.778 176.094 0.053 0.000 1.099 20 V CA -0.354 61.962 62.300 0.025 0.000 1.240 20 V CB -0.420 31.381 31.823 -0.036 0.000 0.887 20 V HN 0.900 nan 8.190 nan 0.000 0.499 21 N N 3.849 122.613 118.700 0.106 0.000 2.407 21 N HA 0.237 4.976 4.740 -0.001 0.000 0.250 21 N C 1.058 176.621 175.510 0.088 0.000 1.236 21 N CA 0.690 53.797 53.050 0.095 0.000 0.879 21 N CB 1.288 39.845 38.487 0.115 0.000 1.088 21 N HN 0.994 nan 8.380 nan 0.000 0.450 22 A N 2.798 125.650 122.820 0.054 0.000 1.902 22 A HA -0.191 4.129 4.320 -0.001 0.000 0.217 22 A C 1.823 179.441 177.584 0.058 0.000 1.181 22 A CA 1.747 53.807 52.037 0.039 0.000 0.623 22 A CB -0.832 18.181 19.000 0.022 0.000 0.818 22 A HN 0.897 nan 8.150 nan 0.000 0.443 23 D N -1.171 119.271 120.400 0.069 0.000 2.123 23 D HA -0.173 4.467 4.640 -0.001 0.000 0.196 23 D C 1.617 178.013 176.300 0.159 0.000 0.992 23 D CA 1.166 55.214 54.000 0.081 0.000 0.833 23 D CB -0.308 40.523 40.800 0.051 0.000 0.954 23 D HN 0.298 nan 8.370 nan 0.000 0.455 24 F N 1.157 121.097 119.950 -0.016 0.000 2.206 24 F HA 0.115 4.642 4.527 -0.001 0.000 0.298 24 F C 2.160 177.948 175.800 -0.020 0.000 1.090 24 F CA 1.038 59.026 58.000 -0.021 0.000 1.323 24 F CB -0.888 38.098 39.000 -0.024 0.000 1.028 24 F HN -0.004 nan 8.300 nan 0.000 0.492 25 A N 0.943 123.806 122.820 0.071 0.000 1.877 25 A HA -0.200 4.120 4.320 -0.001 0.000 0.216 25 A C 2.414 179.986 177.584 -0.021 0.000 1.186 25 A CA 1.612 53.620 52.037 -0.048 0.000 0.620 25 A CB -0.716 18.266 19.000 -0.029 0.000 0.822 25 A HN 0.393 nan 8.150 nan 0.000 0.443 26 R N -0.147 120.365 120.500 0.020 0.000 2.105 26 R HA -0.165 4.174 4.340 -0.001 0.000 0.239 26 R C 1.893 178.211 176.300 0.030 0.000 1.135 26 R CA 1.626 57.738 56.100 0.020 0.000 0.967 26 R CB -0.402 29.914 30.300 0.028 0.000 0.861 26 R HN 0.689 nan 8.270 nan 0.000 0.442 27 E N 0.502 120.742 120.200 0.065 0.000 2.338 27 E HA -0.100 4.250 4.350 -0.001 0.000 0.197 27 E C 1.687 178.314 176.600 0.045 0.000 1.007 27 E CA 0.632 57.081 56.400 0.082 0.000 0.849 27 E CB 0.081 29.878 29.700 0.162 0.000 0.774 27 E HN 0.364 nan 8.360 nan 0.000 0.506 28 L N 0.058 121.271 121.223 -0.016 0.000 2.529 28 L HA 0.095 4.435 4.340 -0.001 0.000 0.223 28 L C 0.447 177.306 176.870 -0.018 0.000 1.113 28 L CA 0.141 54.944 54.840 -0.061 0.000 0.861 28 L CB 0.006 41.958 42.059 -0.178 0.000 1.012 28 L HN -0.017 nan 8.230 nan 0.000 0.461 29 K N 0.661 121.056 120.400 -0.008 0.000 3.192 29 K HA -0.150 4.169 4.320 -0.001 0.000 0.278 29 K C -0.353 176.243 176.600 -0.007 0.000 1.164 29 K CA 0.302 56.590 56.287 0.002 0.000 0.816 29 K CB -2.002 30.510 32.500 0.020 0.000 1.256 29 K HN 0.268 nan 8.250 nan 0.000 0.497 30 L N 2.154 123.360 121.223 -0.027 0.000 2.331 30 L HA 0.269 4.609 4.340 -0.001 0.000 0.278 30 L C -0.939 175.906 176.870 -0.042 0.000 1.106 30 L CA -1.880 52.941 54.840 -0.031 0.000 0.824 30 L CB -0.056 41.970 42.059 -0.055 0.000 1.142 30 L HN -0.015 nan 8.230 nan 0.000 0.443 31 P HA 0.058 nan 4.420 nan 0.000 0.271 31 P C -2.302 174.880 177.300 -0.197 0.000 1.233 31 P CA -1.051 61.998 63.100 -0.084 0.000 0.795 31 P CB -0.163 31.577 31.700 0.066 0.000 0.936 32 P HA -0.090 nan 4.420 nan 0.000 0.226 32 P C 0.911 178.020 177.300 -0.318 0.000 1.153 32 P CA 1.459 64.326 63.100 -0.387 0.000 0.777 32 P CB -0.286 31.132 31.700 -0.470 0.000 0.794 33 H N -1.819 117.248 119.070 -0.005 0.000 2.539 33 H HA 0.298 4.854 4.556 -0.001 0.000 0.269 33 H C 0.579 175.902 175.328 -0.008 0.000 0.980 33 H CA 0.127 56.172 56.048 -0.005 0.000 1.152 33 H CB 0.395 30.155 29.762 -0.004 0.000 1.407 33 H HN 0.210 nan 8.280 nan 0.000 0.564 34 I N 1.776 122.371 120.570 0.043 0.000 2.495 34 I HA 0.178 4.348 4.170 -0.001 0.000 0.277 34 I C 0.301 176.412 176.117 -0.011 0.000 1.045 34 I CA -0.291 61.022 61.300 0.023 0.000 1.135 34 I CB 1.451 39.462 38.000 0.019 0.000 1.241 34 I HN -0.162 nan 8.210 nan 0.000 0.469 35 R N 1.974 122.470 120.500 -0.006 0.000 2.437 35 R HA 0.284 4.624 4.340 -0.001 0.000 0.257 35 R C -0.394 175.897 176.300 -0.015 0.000 0.927 35 R CA 0.022 56.113 56.100 -0.015 0.000 1.078 35 R CB 0.590 30.884 30.300 -0.010 0.000 1.161 35 R HN 0.420 nan 8.270 nan 0.000 0.529 36 S N -0.070 115.621 115.700 -0.014 0.000 2.500 36 S HA 0.585 5.055 4.470 -0.001 0.000 0.301 36 S C -1.184 173.402 174.600 -0.024 0.000 1.092 36 S CA -0.778 57.413 58.200 -0.015 0.000 1.030 36 S CB 2.393 65.590 63.200 -0.006 0.000 1.031 36 S HN -0.060 nan 8.310 nan 0.000 0.483 37 L N 2.186 123.392 121.223 -0.029 0.000 2.346 37 L HA 0.746 5.086 4.340 -0.001 0.000 0.276 37 L C 0.315 177.172 176.870 -0.022 0.000 1.006 37 L CA -0.024 54.794 54.840 -0.037 0.000 0.817 37 L CB 1.579 43.598 42.059 -0.067 0.000 1.272 37 L HN 0.921 nan 8.230 nan 0.000 0.421 38 G N 4.847 113.635 108.800 -0.019 0.000 2.343 38 G HA2 0.623 4.582 3.960 -0.001 0.000 0.319 38 G HA3 0.623 4.582 3.960 -0.001 0.000 0.319 38 G C -1.113 173.783 174.900 -0.007 0.000 1.126 38 G CA -0.435 44.658 45.100 -0.011 0.000 0.889 38 G HN 0.485 nan 8.290 nan 0.000 0.457 39 L N 2.346 123.570 121.223 0.002 0.000 2.346 39 L HA 0.705 5.045 4.340 -0.001 0.000 0.274 39 L C -0.343 176.535 176.870 0.014 0.000 1.007 39 L CA -0.963 53.885 54.840 0.012 0.000 0.818 39 L CB 2.266 44.336 42.059 0.018 0.000 1.284 39 L HN 0.408 nan 8.230 nan 0.000 0.424 40 I N 0.912 121.494 120.570 0.021 0.000 2.680 40 I HA 0.409 4.578 4.170 -0.001 0.000 0.291 40 I C -1.116 175.013 176.117 0.019 0.000 1.244 40 I CA 0.201 61.509 61.300 0.014 0.000 1.042 40 I CB 2.317 40.320 38.000 0.004 0.000 1.277 40 I HN 0.615 nan 8.210 nan 0.000 0.423 41 S N 4.587 120.293 115.700 0.011 0.000 2.607 41 S HA 1.004 5.474 4.470 -0.001 0.000 0.303 41 S C -0.883 173.712 174.600 -0.009 0.000 1.086 41 S CA -0.389 57.816 58.200 0.008 0.000 0.995 41 S CB 1.989 65.197 63.200 0.014 0.000 1.084 41 S HN 0.810 nan 8.310 nan 0.000 0.507 42 A N 0.932 123.739 122.820 -0.022 0.000 2.605 42 A HA 0.491 4.811 4.320 -0.001 0.000 0.294 42 A C 0.372 177.926 177.584 -0.049 0.000 1.062 42 A CA -0.518 51.497 52.037 -0.037 0.000 0.682 42 A CB 0.616 19.588 19.000 -0.046 0.000 1.278 42 A HN 0.701 nan 8.150 nan 0.000 0.410 43 D N 0.457 120.827 120.400 -0.050 0.000 2.157 43 D HA -0.135 4.505 4.640 -0.001 0.000 0.191 43 D C 0.626 176.871 176.300 -0.091 0.000 1.004 43 D CA 2.511 56.473 54.000 -0.063 0.000 0.854 43 D CB 0.324 41.087 40.800 -0.062 0.000 0.936 43 D HN 0.491 nan 8.370 nan 0.000 0.446 44 S N -0.105 115.539 115.700 -0.093 0.000 2.640 44 S HA 0.128 4.598 4.470 -0.001 0.000 0.320 44 S C 0.569 175.111 174.600 -0.097 0.000 1.097 44 S CA -0.767 57.376 58.200 -0.095 0.000 1.092 44 S CB 1.351 64.536 63.200 -0.025 0.000 0.988 44 S HN 0.122 nan 8.310 nan 0.000 0.470 45 D N 3.678 124.000 120.400 -0.130 0.000 2.149 45 D HA -0.119 4.521 4.640 -0.001 0.000 0.201 45 D C 0.705 176.785 176.300 -0.366 0.000 0.972 45 D CA 0.942 54.768 54.000 -0.290 0.000 0.835 45 D CB -0.119 40.520 40.800 -0.268 0.000 0.966 45 D HN 0.539 nan 8.370 nan 0.000 0.476 46 D N 0.507 120.881 120.400 -0.042 0.000 2.162 46 D HA -0.046 4.594 4.640 -0.001 0.000 0.203 46 D C 2.392 178.589 176.300 -0.171 0.000 0.967 46 D CA 0.383 54.420 54.000 0.062 0.000 0.840 46 D CB 0.301 41.258 40.800 0.262 0.000 0.972 46 D HN 0.109 nan 8.370 nan 0.000 0.482 47 V N 1.378 121.194 119.914 -0.163 0.000 2.287 47 V HA -0.246 3.874 4.120 -0.001 0.000 0.248 47 V C 2.512 178.529 176.094 -0.130 0.000 1.053 47 V CA 1.952 64.135 62.300 -0.194 0.000 1.027 47 V CB -0.880 30.864 31.823 -0.132 0.000 0.646 47 V HN 0.213 nan 8.190 nan 0.000 0.447 48 T N -1.057 113.422 114.554 -0.126 0.000 2.803 48 T HA -0.215 4.135 4.350 -0.001 0.000 0.269 48 T C 1.679 176.392 174.700 0.022 0.000 1.052 48 T CA 1.771 63.817 62.100 -0.090 0.000 1.136 48 T CB -0.424 68.359 68.868 -0.143 0.000 0.864 48 T HN 0.580 nan 8.240 nan 0.000 0.467 49 Y N 0.371 120.726 120.300 0.091 0.000 2.373 49 Y HA 0.099 4.649 4.550 -0.000 0.000 0.293 49 Y C 2.209 178.206 175.900 0.161 0.000 1.129 49 Y CA 0.085 58.331 58.100 0.242 0.000 1.226 49 Y CB -0.310 38.377 38.460 0.378 0.000 1.000 49 Y HN 0.186 nan 8.280 nan 0.000 0.549 50 I N -0.575 120.048 120.570 0.088 0.000 2.500 50 I HA -0.191 3.979 4.170 -0.001 0.000 0.252 50 I C 2.509 178.595 176.117 -0.051 0.000 1.142 50 I CA 0.753 62.031 61.300 -0.036 0.000 1.451 50 I CB -0.253 37.635 38.000 -0.187 0.000 1.093 50 I HN 0.144 nan 8.210 nan 0.000 0.430 51 A N 0.805 123.601 122.820 -0.039 0.000 1.929 51 A HA -0.047 4.273 4.320 -0.001 0.000 0.216 51 A C 2.536 180.103 177.584 -0.029 0.000 1.176 51 A CA 1.508 53.518 52.037 -0.044 0.000 0.628 51 A CB -0.632 18.379 19.000 0.018 0.000 0.816 51 A HN 0.379 nan 8.150 nan 0.000 0.444 52 A N 0.340 123.163 122.820 0.004 0.000 1.858 52 A HA -0.227 4.093 4.320 -0.001 0.000 0.216 52 A C 1.834 179.394 177.584 -0.041 0.000 1.190 52 A CA 2.180 54.184 52.037 -0.056 0.000 0.617 52 A CB -0.907 18.004 19.000 -0.150 0.000 0.827 52 A HN 0.553 nan 8.150 nan 0.000 0.443 53 D N -0.931 119.518 120.400 0.081 0.000 2.182 53 D HA -0.211 4.428 4.640 -0.001 0.000 0.201 53 D C 1.865 178.164 176.300 -0.001 0.000 0.986 53 D CA 1.668 55.735 54.000 0.111 0.000 0.847 53 D CB -0.053 40.846 40.800 0.166 0.000 0.942 53 D HN 0.497 nan 8.370 nan 0.000 0.467 54 E N -0.128 120.031 120.200 -0.068 0.000 2.072 54 E HA -0.015 4.335 4.350 -0.001 0.000 0.190 54 E C 1.909 178.466 176.600 -0.071 0.000 0.982 54 E CA 1.243 57.558 56.400 -0.143 0.000 0.803 54 E CB -0.565 28.900 29.700 -0.390 0.000 0.755 54 E HN 0.289 nan 8.360 nan 0.000 0.453 55 A N 0.135 122.931 122.820 -0.040 0.000 1.917 55 A HA -0.251 4.069 4.320 -0.001 0.000 0.219 55 A C 2.451 180.026 177.584 -0.016 0.000 1.182 55 A CA 2.759 54.789 52.037 -0.012 0.000 0.633 55 A CB -1.646 17.344 19.000 -0.017 0.000 0.819 55 A HN 0.519 nan 8.150 nan 0.000 0.448 56 T N -2.298 112.244 114.554 -0.020 0.000 2.946 56 T HA -0.121 4.228 4.350 -0.001 0.000 0.271 56 T C 1.561 176.257 174.700 -0.006 0.000 1.104 56 T CA 1.775 63.870 62.100 -0.009 0.000 1.114 56 T CB -0.264 68.611 68.868 0.011 0.000 0.867 56 T HN 0.621 nan 8.240 nan 0.000 0.513 57 K N -0.049 120.344 120.400 -0.012 0.000 2.276 57 K HA 0.179 4.499 4.320 -0.001 0.000 0.198 57 K C 2.600 179.198 176.600 -0.003 0.000 1.052 57 K CA 0.182 56.463 56.287 -0.010 0.000 0.984 57 K CB 0.153 32.642 32.500 -0.019 0.000 0.836 57 K HN 0.207 nan 8.250 nan 0.000 0.490 58 Q N 0.053 119.855 119.800 0.003 0.000 2.311 58 Q HA 0.124 4.463 4.340 -0.001 0.000 0.203 58 Q C 0.481 176.485 176.000 0.007 0.000 0.954 58 Q CA 0.534 56.344 55.803 0.012 0.000 0.885 58 Q CB 0.683 29.440 28.738 0.031 0.000 0.963 58 Q HN 0.203 nan 8.270 nan 0.000 0.471 59 A N -0.081 122.740 122.820 0.002 0.000 2.583 59 A HA 0.635 4.954 4.320 -0.001 0.000 0.289 59 A C -1.176 176.406 177.584 -0.004 0.000 1.151 59 A CA -0.698 51.339 52.037 -0.000 0.000 0.695 59 A CB 1.133 20.133 19.000 0.000 0.000 1.290 59 A HN 0.164 nan 8.150 nan 0.000 0.419 60 M N 2.338 121.936 119.600 -0.004 0.000 2.664 60 M HA 0.479 4.958 4.480 -0.001 0.000 0.332 60 M C -0.937 175.360 176.300 -0.004 0.000 1.354 60 M CA -0.205 55.092 55.300 -0.005 0.000 1.399 60 M CB -0.451 32.146 32.600 -0.005 0.000 1.224 60 M HN 0.970 nan 8.290 nan 0.000 0.479 61 V N 0.596 120.506 119.914 -0.007 0.000 3.242 61 V HA 0.825 4.944 4.120 -0.001 0.000 0.298 61 V C -1.665 174.421 176.094 -0.013 0.000 1.352 61 V CA -0.856 61.438 62.300 -0.010 0.000 1.052 61 V CB 2.251 34.063 31.823 -0.018 0.000 1.101 61 V HN 0.636 nan 8.190 nan 0.000 0.446 62 E N 0.502 120.691 120.200 -0.017 0.000 2.429 62 E HA 0.713 5.063 4.350 -0.001 0.000 0.276 62 E C -1.695 174.871 176.600 -0.056 0.000 0.953 62 E CA -0.683 55.705 56.400 -0.020 0.000 0.787 62 E CB 2.498 32.206 29.700 0.012 0.000 1.307 62 E HN 0.859 nan 8.360 nan 0.000 0.458 63 V N 3.765 123.612 119.914 -0.111 0.000 2.408 63 V HA 0.087 4.207 4.120 -0.001 0.000 0.267 63 V C 1.108 177.178 176.094 -0.039 0.000 1.047 63 V CA -0.186 62.011 62.300 -0.170 0.000 0.937 63 V CB 0.999 32.511 31.823 -0.519 0.000 0.999 63 V HN 0.730 nan 8.190 nan 0.000 0.472 64 V N 5.005 124.920 119.914 0.001 0.000 2.515 64 V HA -0.066 4.053 4.120 -0.001 0.000 0.250 64 V C 0.362 176.547 176.094 0.152 0.000 1.058 64 V CA 1.576 63.908 62.300 0.053 0.000 1.064 64 V CB -0.736 31.102 31.823 0.025 0.000 0.675 64 V HN 0.839 nan 8.190 nan 0.000 0.461 65 Y N -1.763 118.522 120.300 -0.024 0.000 2.689 65 Y HA 0.642 5.192 4.550 -0.001 0.000 0.333 65 Y C -0.381 175.539 175.900 0.034 0.000 1.208 65 Y CA -0.248 57.859 58.100 0.012 0.000 1.055 65 Y CB 1.844 40.304 38.460 -0.000 0.000 1.304 65 Y HN 0.002 nan 8.280 nan 0.000 0.455 66 G N 3.495 111.984 108.800 -0.518 0.000 2.270 66 G HA2 0.539 4.499 3.960 -0.001 0.000 0.295 66 G HA3 0.539 4.499 3.960 -0.001 0.000 0.295 66 G C -2.285 172.480 174.900 -0.225 0.000 1.732 66 G CA -1.041 43.974 45.100 -0.142 0.000 0.909 66 G HN 0.669 nan 8.290 nan 0.000 0.730 67 R N 0.036 120.537 120.500 0.001 0.000 2.712 67 R HA 0.722 5.062 4.340 -0.001 0.000 0.272 67 R C -0.619 175.762 176.300 0.135 0.000 1.032 67 R CA -0.803 55.317 56.100 0.033 0.000 0.874 67 R CB 1.915 32.137 30.300 -0.129 0.000 1.256 67 R HN 0.652 nan 8.270 nan 0.000 0.468 68 S N 0.591 116.339 115.700 0.079 0.000 2.759 68 S HA 0.664 5.134 4.470 -0.001 0.000 0.310 68 S C -0.577 173.972 174.600 -0.085 0.000 1.123 68 S CA -0.896 57.314 58.200 0.016 0.000 0.959 68 S CB 1.108 64.329 63.200 0.035 0.000 1.172 68 S HN 0.300 nan 8.310 nan 0.000 0.539 69 L N 0.838 122.022 121.223 -0.065 0.000 2.334 69 L HA 0.438 4.778 4.340 -0.001 0.000 0.276 69 L C 0.428 177.275 176.870 -0.039 0.000 1.014 69 L CA -0.729 54.065 54.840 -0.077 0.000 0.815 69 L CB 0.818 42.888 42.059 0.019 0.000 1.268 69 L HN 0.748 nan 8.230 nan 0.000 0.428 70 Y N 1.960 122.309 120.300 0.082 0.000 2.102 70 Y HA -0.299 4.250 4.550 -0.001 0.000 0.280 70 Y C 1.974 177.918 175.900 0.074 0.000 1.178 70 Y CA 1.858 59.999 58.100 0.069 0.000 1.146 70 Y CB 0.131 38.619 38.460 0.045 0.000 0.968 70 Y HN 0.721 nan 8.280 nan 0.000 0.504 71 A N -0.201 122.769 122.820 0.251 0.000 2.630 71 A HA 0.550 4.870 4.320 -0.001 0.000 0.290 71 A C 0.766 178.575 177.584 0.375 0.000 1.267 71 A CA 0.444 52.612 52.037 0.218 0.000 0.950 71 A CB -0.707 18.275 19.000 -0.030 0.000 1.144 71 A HN 0.548 nan 8.150 nan 0.000 0.527 72 G N -1.819 107.126 108.800 0.241 0.000 2.712 72 G HA2 0.248 4.207 3.960 -0.001 0.000 0.683 72 G HA3 0.248 4.207 3.960 -0.001 0.000 0.683 72 G C 0.842 175.800 174.900 0.097 0.000 1.320 72 G CA -0.296 44.906 45.100 0.169 0.000 0.847 72 G HN 1.371 nan 8.290 nan 0.000 0.553 73 A N -0.051 122.779 122.820 0.017 0.000 1.898 73 A HA 0.377 4.697 4.320 -0.001 0.000 0.216 73 A C 3.029 180.584 177.584 -0.048 0.000 1.181 73 A CA 3.276 55.305 52.037 -0.012 0.000 0.620 73 A CB -1.024 17.952 19.000 -0.040 0.000 0.819 73 A HN 2.581 nan 8.150 nan 0.000 0.442 74 A N -0.596 122.148 122.820 -0.125 0.000 1.940 74 A HA -0.266 4.053 4.320 -0.001 0.000 0.221 74 A C 1.837 179.218 177.584 -0.338 0.000 1.190 74 A CA 1.881 53.755 52.037 -0.272 0.000 0.647 74 A CB -0.919 17.823 19.000 -0.429 0.000 0.821 74 A HN 0.711 nan 8.150 nan 0.000 0.457 75 H N -0.551 118.546 119.070 0.046 0.000 2.551 75 H HA 0.240 4.796 4.556 -0.001 0.000 0.271 75 H C 1.376 176.734 175.328 0.050 0.000 0.984 75 H CA 0.045 56.121 56.048 0.048 0.000 1.164 75 H CB -0.712 29.085 29.762 0.058 0.000 1.437 75 H HN 0.469 nan 8.280 nan 0.000 0.550 76 G N 2.689 111.555 108.800 0.110 0.000 2.647 76 G HA2 -0.022 3.938 3.960 -0.001 0.000 0.234 76 G HA3 -0.022 3.938 3.960 -0.001 0.000 0.234 76 G C -0.878 174.071 174.900 0.082 0.000 1.252 76 G CA -0.661 44.493 45.100 0.089 0.000 0.846 76 G HN 0.157 nan 8.290 nan 0.000 0.589 77 P HA 0.053 nan 4.420 nan 0.000 0.227 77 P C 0.469 177.798 177.300 0.048 0.000 1.161 77 P CA 0.971 64.110 63.100 0.066 0.000 0.788 77 P CB 0.330 32.071 31.700 0.067 0.000 0.822 78 S N -2.263 113.461 115.700 0.040 0.000 2.588 78 S HA 0.433 4.902 4.470 -0.001 0.000 0.269 78 S C -2.537 172.076 174.600 0.022 0.000 1.157 78 S CA -1.078 57.140 58.200 0.029 0.000 0.824 78 S CB 1.351 64.567 63.200 0.026 0.000 1.126 78 S HN -0.250 nan 8.310 nan 0.000 0.464 79 P HA -0.014 nan 4.420 nan 0.000 0.221 79 P C 1.272 178.577 177.300 0.008 0.000 1.145 79 P CA 1.326 64.431 63.100 0.010 0.000 0.795 79 P CB -0.485 31.219 31.700 0.008 0.000 0.775 80 T N 0.749 115.311 114.554 0.012 0.000 2.639 80 T HA -0.060 4.289 4.350 -0.001 0.000 0.261 80 T C 1.999 176.707 174.700 0.014 0.000 1.053 80 T CA 1.771 63.878 62.100 0.012 0.000 1.158 80 T CB -0.970 67.908 68.868 0.016 0.000 0.863 80 T HN 0.101 nan 8.240 nan 0.000 0.413 81 A N 0.703 123.535 122.820 0.021 0.000 2.239 81 A HA 0.422 4.742 4.320 -0.001 0.000 0.209 81 A C 1.860 179.454 177.584 0.016 0.000 1.171 81 A CA 1.288 53.340 52.037 0.025 0.000 0.768 81 A CB -1.423 17.599 19.000 0.037 0.000 0.790 81 A HN 0.757 nan 8.150 nan 0.000 0.478 82 G N 0.804 109.608 108.800 0.008 0.000 2.634 82 G HA2 -0.415 3.545 3.960 -0.001 0.000 0.318 82 G HA3 -0.415 3.545 3.960 -0.001 0.000 0.318 82 G C 0.553 175.452 174.900 -0.003 0.000 1.207 82 G CA 1.272 46.368 45.100 -0.007 0.000 0.987 82 G HN 1.305 nan 8.290 nan 0.000 0.547 83 E N -1.430 118.760 120.200 -0.017 0.000 2.794 83 E HA 0.467 4.817 4.350 -0.001 0.000 0.203 83 E C -0.038 176.545 176.600 -0.028 0.000 0.953 83 E CA 0.300 56.693 56.400 -0.012 0.000 1.284 83 E CB 0.436 30.124 29.700 -0.020 0.000 1.077 83 E HN 0.974 nan 8.360 nan 0.000 0.508 84 V N 0.589 120.485 119.914 -0.030 0.000 3.159 84 V HA 0.584 4.703 4.120 -0.001 0.000 0.308 84 V C -0.894 175.221 176.094 0.034 0.000 1.190 84 V CA -1.015 61.269 62.300 -0.027 0.000 1.037 84 V CB 2.472 34.216 31.823 -0.131 0.000 1.060 84 V HN 0.275 nan 8.190 nan 0.000 0.437 85 L N 2.537 123.819 121.223 0.100 0.000 2.476 85 L HA 0.649 4.988 4.340 -0.001 0.000 0.269 85 L C -1.975 175.010 176.870 0.191 0.000 0.965 85 L CA -0.452 54.472 54.840 0.140 0.000 0.845 85 L CB 1.700 43.869 42.059 0.184 0.000 1.259 85 L HN 0.574 nan 8.230 nan 0.000 0.403 86 I N 4.864 125.510 120.570 0.128 0.000 2.493 86 I HA 0.476 4.646 4.170 -0.001 0.000 0.298 86 I C -0.208 175.962 176.117 0.087 0.000 0.998 86 I CA -0.461 60.904 61.300 0.109 0.000 1.137 86 I CB 1.877 39.900 38.000 0.039 0.000 1.310 86 I HN 0.592 nan 8.210 nan 0.000 0.445 87 M N 7.098 126.751 119.600 0.088 0.000 2.022 87 M HA 0.428 4.908 4.480 -0.001 0.000 0.298 87 M C -1.218 175.080 176.300 -0.004 0.000 0.909 87 M CA -0.405 54.924 55.300 0.048 0.000 0.914 87 M CB 0.985 33.630 32.600 0.075 0.000 1.486 87 M HN 0.254 nan 8.290 nan 0.000 0.415 88 L N 2.082 123.288 121.223 -0.027 0.000 2.350 88 L HA 0.762 5.102 4.340 -0.001 0.000 0.275 88 L C 0.699 177.550 176.870 -0.032 0.000 1.099 88 L CA -0.648 54.166 54.840 -0.044 0.000 0.808 88 L CB 1.133 43.166 42.059 -0.044 0.000 1.149 88 L HN 0.675 nan 8.230 nan 0.000 0.442 89 G N 0.704 109.488 108.800 -0.027 0.000 2.461 89 G HA2 0.676 4.636 3.960 -0.001 0.000 0.323 89 G HA3 0.676 4.636 3.960 -0.001 0.000 0.323 89 G C -0.670 174.226 174.900 -0.008 0.000 1.229 89 G CA -0.397 44.692 45.100 -0.020 0.000 0.941 89 G HN 0.788 nan 8.290 nan 0.000 0.477 90 G N 0.895 109.692 108.800 -0.004 0.000 2.733 90 G HA2 0.746 4.706 3.960 -0.001 0.000 0.288 90 G HA3 0.746 4.706 3.960 -0.001 0.000 0.288 90 G C -1.799 173.109 174.900 0.015 0.000 1.373 90 G CA -1.179 43.924 45.100 0.006 0.000 0.895 90 G HN 0.309 nan 8.290 nan 0.000 0.479 91 P HA -0.016 nan 4.420 nan 0.000 0.225 91 P C 0.049 177.359 177.300 0.016 0.000 1.156 91 P CA 0.920 64.036 63.100 0.028 0.000 0.787 91 P CB 0.214 31.933 31.700 0.031 0.000 0.802 92 N N -2.695 116.010 118.700 0.009 0.000 3.106 92 N HA 0.177 4.916 4.740 -0.001 0.000 0.253 92 N C -2.892 172.620 175.510 0.002 0.000 1.506 92 N CA -1.492 51.561 53.050 0.005 0.000 0.876 92 N CB 0.713 39.203 38.487 0.006 0.000 1.452 92 N HN -0.379 nan 8.380 nan 0.000 0.542 93 P HA 0.053 nan 4.420 nan 0.000 0.219 93 P C 1.230 178.530 177.300 0.000 0.000 1.150 93 P CA 1.684 64.784 63.100 0.000 0.000 0.814 93 P CB -0.027 31.674 31.700 0.001 0.000 0.787 94 A N 0.256 123.077 122.820 0.001 0.000 1.873 94 A HA -0.181 4.138 4.320 -0.001 0.000 0.215 94 A C 2.209 179.793 177.584 -0.000 0.000 1.186 94 A CA 1.360 53.397 52.037 0.000 0.000 0.616 94 A CB -1.094 17.907 19.000 0.001 0.000 0.823 94 A HN 0.030 nan 8.150 nan 0.000 0.442 95 E N 0.024 120.224 120.200 0.000 0.000 2.058 95 E HA -0.185 4.165 4.350 -0.001 0.000 0.194 95 E C 2.364 178.963 176.600 -0.002 0.000 0.997 95 E CA 1.891 58.291 56.400 -0.000 0.000 0.801 95 E CB -0.946 28.754 29.700 0.001 0.000 0.746 95 E HN 0.653 nan 8.360 nan 0.000 0.450 96 V N -0.142 119.771 119.914 -0.003 0.000 2.427 96 V HA -0.157 3.963 4.120 -0.001 0.000 0.248 96 V C 2.209 178.301 176.094 -0.004 0.000 1.051 96 V CA 1.329 63.626 62.300 -0.006 0.000 1.048 96 V CB -0.416 31.402 31.823 -0.008 0.000 0.666 96 V HN 0.029 nan 8.190 nan 0.000 0.456 97 R N 1.282 121.781 120.500 -0.003 0.000 2.073 97 R HA -0.016 4.324 4.340 -0.001 0.000 0.234 97 R C 2.634 178.934 176.300 -0.001 0.000 1.134 97 R CA 1.816 57.915 56.100 -0.002 0.000 0.952 97 R CB -1.426 28.873 30.300 -0.002 0.000 0.850 97 R HN 0.643 nan 8.270 nan 0.000 0.433 98 A N 0.861 123.681 122.820 -0.000 0.000 1.873 98 A HA -0.138 4.182 4.320 -0.001 0.000 0.218 98 A C 2.491 180.079 177.584 0.006 0.000 1.193 98 A CA 2.159 54.197 52.037 0.002 0.000 0.629 98 A CB -1.352 17.650 19.000 0.003 0.000 0.826 98 A HN 0.448 nan 8.150 nan 0.000 0.447 99 G N -0.484 108.317 108.800 0.002 0.000 2.440 99 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.218 99 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.218 99 G C 1.584 176.486 174.900 0.004 0.000 1.154 99 G CA 1.073 46.174 45.100 0.001 0.000 0.767 99 G HN 0.430 nan 8.290 nan 0.000 0.552 100 L N 1.254 122.477 121.223 -0.000 0.000 2.042 100 L HA -0.116 4.224 4.340 -0.001 0.000 0.210 100 L C 2.826 179.698 176.870 0.005 0.000 1.076 100 L CA 1.756 56.596 54.840 -0.000 0.000 0.749 100 L CB -0.327 41.730 42.059 -0.003 0.000 0.893 100 L HN 0.418 nan 8.230 nan 0.000 0.432 101 D N -0.126 120.277 120.400 0.004 0.000 2.224 101 D HA -0.139 4.501 4.640 -0.001 0.000 0.205 101 D C 1.935 178.241 176.300 0.010 0.000 0.965 101 D CA 1.166 55.166 54.000 -0.000 0.000 0.852 101 D CB 0.164 40.960 40.800 -0.006 0.000 0.947 101 D HN 0.277 nan 8.370 nan 0.000 0.494 102 A N 0.924 123.769 122.820 0.041 0.000 1.929 102 A HA -0.033 4.287 4.320 -0.001 0.000 0.216 102 A C 2.529 180.225 177.584 0.186 0.000 1.176 102 A CA 1.166 53.275 52.037 0.120 0.000 0.628 102 A CB -0.506 18.570 19.000 0.126 0.000 0.816 102 A HN 0.185 nan 8.150 nan 0.000 0.444 103 M N -0.977 118.678 119.600 0.091 0.000 2.059 103 M HA -0.139 4.341 4.480 -0.001 0.000 0.259 103 M C 2.131 178.460 176.300 0.047 0.000 1.072 103 M CA 1.620 56.961 55.300 0.069 0.000 1.117 103 M CB -0.651 31.961 32.600 0.021 0.000 1.320 103 M HN 0.365 nan 8.290 nan 0.000 0.408 104 I N 0.922 121.499 120.570 0.012 0.000 2.091 104 I HA -0.275 3.895 4.170 -0.001 0.000 0.239 104 I C 2.626 178.718 176.117 -0.042 0.000 1.061 104 I CA 1.899 63.190 61.300 -0.014 0.000 1.317 104 I CB -0.853 37.135 38.000 -0.021 0.000 1.031 104 I HN 0.269 nan 8.210 nan 0.000 0.401 105 A N -1.068 121.706 122.820 -0.077 0.000 2.194 105 A HA -0.238 4.082 4.320 -0.001 0.000 0.220 105 A C 2.076 179.491 177.584 -0.283 0.000 1.162 105 A CA 1.801 53.730 52.037 -0.180 0.000 0.674 105 A CB -0.848 18.012 19.000 -0.233 0.000 0.789 105 A HN 0.567 nan 8.150 nan 0.000 0.470 106 H N -1.581 117.459 119.070 -0.051 0.000 2.681 106 H HA 0.237 4.792 4.556 -0.001 0.000 0.268 106 H C 1.954 177.228 175.328 -0.090 0.000 0.967 106 H CA 0.708 56.715 56.048 -0.068 0.000 1.233 106 H CB 0.197 29.924 29.762 -0.059 0.000 1.445 106 H HN 0.471 nan 8.280 nan 0.000 0.494 107 I N 0.671 121.256 120.570 0.026 0.000 2.286 107 I HA -0.157 4.013 4.170 -0.001 0.000 0.245 107 I C 1.872 177.958 176.117 -0.051 0.000 1.104 107 I CA 1.232 62.516 61.300 -0.026 0.000 1.397 107 I CB -0.082 37.903 38.000 -0.025 0.000 1.072 107 I HN 0.176 nan 8.210 nan 0.000 0.417 108 E N 0.297 120.464 120.200 -0.055 0.000 2.299 108 E HA 0.002 4.352 4.350 -0.001 0.000 0.193 108 E C 0.472 177.028 176.600 -0.075 0.000 0.998 108 E CA 0.446 56.808 56.400 -0.062 0.000 0.851 108 E CB 0.233 29.898 29.700 -0.058 0.000 0.795 108 E HN 0.378 nan 8.360 nan 0.000 0.492 109 N N -0.296 118.349 118.700 -0.090 0.000 2.635 109 N HA 0.104 4.844 4.740 -0.001 0.000 0.252 109 N C -0.642 174.810 175.510 -0.097 0.000 1.589 109 N CA -0.032 52.960 53.050 -0.098 0.000 0.828 109 N CB 1.338 39.762 38.487 -0.105 0.000 1.403 109 N HN 0.092 nan 8.380 nan 0.000 0.518 110 G N -0.091 108.669 108.800 -0.066 0.000 3.359 110 G HA2 0.650 4.609 3.960 -0.001 0.000 0.187 110 G HA3 0.650 4.609 3.960 -0.001 0.000 0.187 110 G C -0.495 174.284 174.900 -0.203 0.000 1.294 110 G CA 0.004 45.098 45.100 -0.011 0.000 0.769 110 G HN 0.256 nan 8.290 nan 0.000 0.733 111 A N -0.627 121.971 122.820 -0.371 0.000 2.466 111 A HA 0.644 4.963 4.320 -0.001 0.000 0.238 111 A C 0.289 177.630 177.584 -0.406 0.000 1.074 111 A CA 0.979 52.603 52.037 -0.688 0.000 0.774 111 A CB -0.009 18.483 19.000 -0.846 0.000 1.015 111 A HN 2.065 nan 8.150 nan 0.000 0.498 112 A N 0.785 123.354 122.820 -0.418 0.000 2.547 112 A HA 0.642 4.961 4.320 -0.001 0.000 0.297 112 A C -0.700 176.655 177.584 -0.382 0.000 1.056 112 A CA -0.612 51.246 52.037 -0.298 0.000 0.688 112 A CB 0.499 19.362 19.000 -0.229 0.000 1.282 112 A HN 0.660 nan 8.150 nan 0.000 0.400 113 F N 0.899 120.627 119.950 -0.371 0.000 2.440 113 F HA 0.423 4.950 4.527 -0.001 0.000 0.323 113 F C 1.205 176.657 175.800 -0.580 0.000 1.192 113 F CA 1.276 58.997 58.000 -0.465 0.000 1.252 113 F CB 0.829 39.571 39.000 -0.431 0.000 1.214 113 F HN 0.601 nan 8.300 nan 0.000 0.578 114 Q N 0.336 119.765 119.800 -0.619 0.000 2.423 114 Q HA 0.248 4.587 4.340 -0.001 0.000 0.278 114 Q C -1.543 174.313 176.000 -0.240 0.000 1.097 114 Q CA -0.917 54.562 55.803 -0.539 0.000 0.809 114 Q CB 2.004 30.388 28.738 -0.589 0.000 1.391 114 Q HN 0.574 nan 8.270 nan 0.000 0.428 115 W N 0.500 121.866 121.300 0.109 0.000 2.210 115 W HA 0.211 4.871 4.660 0.001 0.000 0.330 115 W C 0.979 177.719 176.519 0.369 0.000 1.334 115 W CA -0.286 57.184 57.345 0.209 0.000 1.227 115 W CB 0.678 30.214 29.460 0.128 0.000 1.178 115 W HN 0.833 nan 8.180 nan 0.000 0.560 116 A N 3.187 126.409 122.820 0.669 0.000 2.016 116 A HA -0.071 4.249 4.320 -0.001 0.000 0.217 116 A C 0.514 178.248 177.584 0.249 0.000 1.162 116 A CA 1.001 53.287 52.037 0.414 0.000 0.662 116 A CB -0.443 18.740 19.000 0.305 0.000 0.812 116 A HN 0.653 nan 8.150 nan 0.000 0.450 117 N N -1.520 117.328 118.700 0.246 0.000 2.277 117 N HA 0.153 4.893 4.740 -0.001 0.000 0.286 117 N C -1.176 174.370 175.510 0.061 0.000 1.140 117 N CA -0.376 52.745 53.050 0.118 0.000 0.799 117 N CB 0.904 39.426 38.487 0.059 0.000 1.596 117 N HN -0.169 nan 8.380 nan 0.000 0.473 118 D N 1.207 121.624 120.400 0.027 0.000 2.203 118 D HA -0.135 4.505 4.640 -0.001 0.000 0.199 118 D C 1.655 177.883 176.300 -0.120 0.000 0.997 118 D CA 1.894 55.879 54.000 -0.025 0.000 0.863 118 D CB -0.317 40.478 40.800 -0.008 0.000 0.928 118 D HN 0.765 nan 8.370 nan 0.000 0.458 119 A N 0.360 123.113 122.820 -0.112 0.000 2.225 119 A HA -0.171 4.148 4.320 -0.001 0.000 0.215 119 A C 0.840 178.229 177.584 -0.326 0.000 1.164 119 A CA 0.611 52.550 52.037 -0.163 0.000 0.710 119 A CB -0.527 18.414 19.000 -0.097 0.000 0.780 119 A HN 0.322 nan 8.150 nan 0.000 0.473 120 Q N -1.156 118.342 119.800 -0.503 0.000 2.416 120 Q HA -0.276 4.064 4.340 -0.001 0.000 0.319 120 Q C 0.019 175.469 176.000 -0.916 0.000 1.318 120 Q CA 0.831 55.885 55.803 -1.249 0.000 0.915 120 Q CB -1.314 26.334 28.738 -1.817 0.000 1.184 120 Q HN 1.026 nan 8.270 nan 0.000 0.444 121 D N -2.660 117.564 120.400 -0.294 0.000 2.474 121 D HA 0.059 4.699 4.640 -0.001 0.000 0.213 121 D C -0.015 176.385 176.300 0.167 0.000 1.120 121 D CA 0.207 54.170 54.000 -0.061 0.000 0.836 121 D CB 0.651 41.420 40.800 -0.051 0.000 1.019 121 D HN 0.031 nan 8.370 nan 0.000 0.507 122 T N 0.446 115.168 114.554 0.280 0.000 2.824 122 T HA 0.774 5.124 4.350 -0.001 0.000 0.282 122 T C -0.709 174.366 174.700 0.625 0.000 0.993 122 T CA -0.621 61.704 62.100 0.376 0.000 0.967 122 T CB 1.757 70.770 68.868 0.242 0.000 0.960 122 T HN 0.275 nan 8.240 nan 0.000 0.441 123 A N 3.032 126.193 122.820 0.569 0.000 2.384 123 A HA 1.031 5.351 4.320 -0.001 0.000 0.312 123 A C -1.097 176.912 177.584 0.708 0.000 1.113 123 A CA -0.883 51.444 52.037 0.483 0.000 0.779 123 A CB 1.108 20.163 19.000 0.091 0.000 1.307 123 A HN 0.930 nan 8.150 nan 0.000 0.436 124 F N -0.965 119.277 119.950 0.486 0.000 2.779 124 F HA 0.779 5.306 4.527 -0.001 0.000 0.316 124 F C -2.102 173.822 175.800 0.207 0.000 1.164 124 F CA -1.154 57.145 58.000 0.498 0.000 0.924 124 F CB 1.359 40.559 39.000 0.333 0.000 1.348 124 F HN 0.570 nan 8.300 nan 0.000 0.467 125 L N 2.224 123.473 121.223 0.043 0.000 2.476 125 L HA 0.782 5.122 4.340 -0.001 0.000 0.269 125 L C -1.407 175.582 176.870 0.197 0.000 0.965 125 L CA -0.776 53.845 54.840 -0.365 0.000 0.845 125 L CB 1.894 43.380 42.059 -0.955 0.000 1.259 125 L HN 1.107 nan 8.230 nan 0.000 0.403 126 A N 4.128 127.064 122.820 0.193 0.000 3.082 126 A HA 0.346 4.666 4.320 -0.001 0.000 0.328 126 A C -1.219 176.467 177.584 0.170 0.000 1.089 126 A CA -0.396 51.826 52.037 0.308 0.000 0.802 126 A CB 0.025 19.389 19.000 0.606 0.000 1.138 126 A HN 0.793 nan 8.150 nan 0.000 0.474 127 H N 1.888 120.940 119.070 -0.030 0.000 2.589 127 H HA 0.435 4.991 4.556 -0.001 0.000 0.335 127 H C -1.222 174.070 175.328 -0.060 0.000 1.019 127 H CA -0.577 55.425 56.048 -0.078 0.000 1.213 127 H CB 1.736 31.388 29.762 -0.183 0.000 1.472 127 H HN 0.215 nan 8.280 nan 0.000 0.508 128 V N 6.390 126.045 119.914 -0.432 0.000 2.458 128 V HA -0.064 4.055 4.120 -0.001 0.000 0.287 128 V C 0.298 175.937 176.094 -0.757 0.000 1.009 128 V CA 0.018 62.057 62.300 -0.435 0.000 1.091 128 V CB 0.664 32.346 31.823 -0.234 0.000 0.960 128 V HN 0.458 nan 8.190 nan 0.000 0.476 129 V N 6.284 125.902 119.914 -0.493 0.000 2.334 129 V HA 0.126 4.246 4.120 -0.001 0.000 0.267 129 V C 1.272 177.237 176.094 -0.214 0.000 1.040 129 V CA 0.441 62.529 62.300 -0.353 0.000 0.866 129 V CB 1.054 32.732 31.823 -0.241 0.000 1.019 129 V HN 1.103 nan 8.190 nan 0.000 0.468 130 S N 4.127 119.728 115.700 -0.165 0.000 2.402 130 S HA 0.008 4.477 4.470 -0.001 0.000 0.229 130 S C 0.958 175.508 174.600 -0.084 0.000 1.021 130 S CA 0.492 58.627 58.200 -0.109 0.000 0.974 130 S CB 0.196 63.352 63.200 -0.074 0.000 0.800 130 S HN 0.650 nan 8.310 nan 0.000 0.484 131 R N 1.776 122.227 120.500 -0.081 0.000 2.515 131 R HA 0.286 4.626 4.340 -0.001 0.000 0.291 131 R C -1.415 174.843 176.300 -0.071 0.000 1.046 131 R CA -0.166 55.895 56.100 -0.065 0.000 0.914 131 R CB 1.767 32.039 30.300 -0.047 0.000 1.191 131 R HN 0.375 nan 8.270 nan 0.000 0.435 132 T N 0.763 115.276 114.554 -0.070 0.000 2.845 132 T HA 0.512 4.861 4.350 -0.001 0.000 0.288 132 T C 0.794 175.471 174.700 -0.038 0.000 0.980 132 T CA -0.537 61.524 62.100 -0.066 0.000 1.071 132 T CB 1.821 70.642 68.868 -0.080 0.000 0.941 132 T HN 0.608 nan 8.240 nan 0.000 0.487 133 G N 1.038 109.827 108.800 -0.019 0.000 2.504 133 G HA2 0.355 4.314 3.960 -0.001 0.000 0.257 133 G HA3 0.355 4.314 3.960 -0.001 0.000 0.257 133 G C 1.218 176.132 174.900 0.022 0.000 1.451 133 G CA -0.196 44.906 45.100 0.003 0.000 1.059 133 G HN 0.939 nan 8.290 nan 0.000 0.550 134 S N -1.909 113.817 115.700 0.043 0.000 2.481 134 S HA -0.113 4.357 4.470 -0.001 0.000 0.231 134 S C 1.874 176.544 174.600 0.118 0.000 0.996 134 S CA 1.192 59.427 58.200 0.058 0.000 0.942 134 S CB -0.366 62.864 63.200 0.050 0.000 0.768 134 S HN 0.548 nan 8.310 nan 0.000 0.520 135 Y N 2.246 122.534 120.300 -0.020 0.000 2.138 135 Y HA 0.279 4.829 4.550 -0.001 0.000 0.286 135 Y C 1.984 177.875 175.900 -0.015 0.000 1.115 135 Y CA 0.738 58.828 58.100 -0.016 0.000 1.105 135 Y CB -0.744 37.711 38.460 -0.008 0.000 1.004 135 Y HN 0.175 nan 8.280 nan 0.000 0.494 136 L N 0.086 121.287 121.223 -0.036 0.000 2.191 136 L HA -0.181 4.158 4.340 -0.001 0.000 0.212 136 L C 2.363 179.163 176.870 -0.117 0.000 1.103 136 L CA 1.727 56.465 54.840 -0.170 0.000 0.769 136 L CB -0.690 41.273 42.059 -0.161 0.000 0.908 136 L HN 0.385 nan 8.230 nan 0.000 0.438 137 S N -1.913 113.750 115.700 -0.062 0.000 2.558 137 S HA -0.065 4.404 4.470 -0.001 0.000 0.217 137 S C 1.977 176.559 174.600 -0.030 0.000 0.975 137 S CA 0.406 58.580 58.200 -0.042 0.000 0.912 137 S CB -0.058 63.124 63.200 -0.030 0.000 0.776 137 S HN 0.445 nan 8.310 nan 0.000 0.526 138 S N 1.022 116.701 115.700 -0.034 0.000 2.515 138 S HA 0.031 4.500 4.470 -0.001 0.000 0.231 138 S C 0.768 175.341 174.600 -0.043 0.000 0.987 138 S CA 0.291 58.475 58.200 -0.027 0.000 0.936 138 S CB -0.912 62.284 63.200 -0.008 0.000 0.766 138 S HN 0.480 nan 8.310 nan 0.000 0.528 139 T N 2.887 117.409 114.554 -0.053 0.000 2.882 139 T HA 0.609 4.958 4.350 -0.001 0.000 0.287 139 T C 0.327 175.017 174.700 -0.016 0.000 1.014 139 T CA -0.027 62.049 62.100 -0.040 0.000 1.049 139 T CB 1.052 69.919 68.868 -0.002 0.000 1.001 139 T HN 0.522 nan 8.240 nan 0.000 0.525 140 A N 1.124 123.930 122.820 -0.023 0.000 2.561 140 A HA 0.438 4.757 4.320 -0.001 0.000 0.251 140 A C 1.626 179.208 177.584 -0.003 0.000 1.062 140 A CA 0.402 52.428 52.037 -0.017 0.000 0.761 140 A CB -1.285 17.700 19.000 -0.025 0.000 0.986 140 A HN 1.634 nan 8.150 nan 0.000 0.510 141 G N 1.846 110.644 108.800 -0.004 0.000 2.176 141 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.253 141 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.253 141 G C 0.154 175.054 174.900 -0.000 0.000 0.979 141 G CA 0.267 45.366 45.100 -0.002 0.000 0.641 141 G HN 0.897 nan 8.290 nan 0.000 0.530 142 I N 2.303 122.874 120.570 0.001 0.000 2.416 142 I HA 0.278 4.447 4.170 -0.001 0.000 0.288 142 I C 0.787 176.894 176.117 -0.017 0.000 1.051 142 I CA -0.198 61.097 61.300 -0.009 0.000 1.375 142 I CB 1.092 39.084 38.000 -0.014 0.000 1.407 142 I HN -0.010 nan 8.210 nan 0.000 0.516 143 T N 7.167 121.708 114.554 -0.021 0.000 2.832 143 T HA 0.200 4.549 4.350 -0.001 0.000 0.296 143 T C 0.205 174.890 174.700 -0.026 0.000 0.968 143 T CA -0.492 61.596 62.100 -0.021 0.000 1.107 143 T CB 0.783 69.638 68.868 -0.021 0.000 0.916 143 T HN 0.364 nan 8.240 nan 0.000 0.517 144 L N 3.624 124.834 121.223 -0.021 0.000 2.615 144 L HA 0.309 4.649 4.340 -0.001 0.000 0.271 144 L C 1.231 178.087 176.870 -0.024 0.000 1.183 144 L CA 1.004 55.832 54.840 -0.021 0.000 0.933 144 L CB -0.408 41.642 42.059 -0.015 0.000 1.199 144 L HN 1.100 nan 8.230 nan 0.000 0.487 145 G N 2.837 111.618 108.800 -0.031 0.000 2.163 145 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.213 145 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.213 145 G C -0.096 174.782 174.900 -0.038 0.000 0.991 145 G CA -0.109 44.972 45.100 -0.031 0.000 0.653 145 G HN 0.621 nan 8.290 nan 0.000 0.518 146 D N 0.905 121.279 120.400 -0.043 0.000 2.387 146 D HA 0.637 5.277 4.640 -0.001 0.000 0.255 146 D C -2.156 174.106 176.300 -0.064 0.000 1.081 146 D CA -1.401 52.571 54.000 -0.047 0.000 0.994 146 D CB 1.582 42.358 40.800 -0.040 0.000 1.127 146 D HN 0.138 nan 8.370 nan 0.000 0.513 147 P HA 0.433 nan 4.420 nan 0.000 0.283 147 P C -0.905 176.339 177.300 -0.093 0.000 1.271 147 P CA -0.675 62.375 63.100 -0.083 0.000 0.841 147 P CB 1.136 32.793 31.700 -0.071 0.000 1.122 148 M N 0.461 119.987 119.600 -0.124 0.000 2.534 148 M HA 0.668 5.147 4.480 -0.001 0.000 0.280 148 M C -2.007 174.203 176.300 -0.149 0.000 1.217 148 M CA -0.765 54.453 55.300 -0.137 0.000 0.893 148 M CB 2.233 34.711 32.600 -0.204 0.000 1.730 148 M HN 0.420 nan 8.290 nan 0.000 0.483 149 A N 2.536 125.292 122.820 -0.107 0.000 2.337 149 A HA 0.662 4.981 4.320 -0.001 0.000 0.329 149 A C -2.221 175.354 177.584 -0.015 0.000 1.146 149 A CA -0.403 51.586 52.037 -0.080 0.000 0.800 149 A CB 0.951 19.913 19.000 -0.063 0.000 1.220 149 A HN 0.871 nan 8.150 nan 0.000 0.472 150 Y N 3.025 123.241 120.300 -0.139 0.000 2.426 150 Y HA 0.538 5.087 4.550 -0.001 0.000 0.325 150 Y C -1.551 174.327 175.900 -0.037 0.000 0.989 150 Y CA -0.947 57.139 58.100 -0.022 0.000 1.284 150 Y CB 0.934 39.313 38.460 -0.134 0.000 1.104 150 Y HN 0.480 nan 8.280 nan 0.000 0.481 151 L N 6.944 128.196 121.223 0.048 0.000 2.313 151 L HA 0.666 5.006 4.340 -0.001 0.000 0.283 151 L C -0.905 175.956 176.870 -0.015 0.000 1.013 151 L CA -1.191 53.474 54.840 -0.291 0.000 0.816 151 L CB 1.576 43.031 42.059 -1.007 0.000 1.236 151 L HN 0.395 nan 8.230 nan 0.000 0.419 152 V N 1.582 121.658 119.914 0.270 0.000 2.760 152 V HA 1.014 5.134 4.120 -0.001 0.000 0.309 152 V C -0.369 176.184 176.094 0.764 0.000 1.077 152 V CA -0.728 61.861 62.300 0.482 0.000 0.910 152 V CB 1.622 33.675 31.823 0.383 0.000 1.008 152 V HN 0.938 nan 8.190 nan 0.000 0.424 153 A N 4.835 128.115 122.820 0.767 0.000 2.583 153 A HA 0.904 5.224 4.320 -0.001 0.000 0.292 153 A C -3.343 174.588 177.584 0.578 0.000 1.045 153 A CA -1.186 51.284 52.037 0.721 0.000 0.672 153 A CB 1.531 20.808 19.000 0.461 0.000 1.283 153 A HN 0.569 nan 8.150 nan 0.000 0.419 154 P HA 0.160 nan 4.420 nan 0.000 0.272 154 P C -1.922 175.443 177.300 0.108 0.000 1.243 154 P CA -0.562 62.548 63.100 0.015 0.000 0.803 154 P CB 0.099 31.764 31.700 -0.060 0.000 0.974 155 P HA -0.119 nan 4.420 nan 0.000 0.215 155 P C 1.532 178.898 177.300 0.111 0.000 1.153 155 P CA 1.226 64.385 63.100 0.098 0.000 0.853 155 P CB -0.098 31.636 31.700 0.056 0.000 0.788 156 L N -0.886 120.376 121.223 0.064 0.000 2.102 156 L HA -0.069 4.271 4.340 -0.001 0.000 0.202 156 L C 2.191 179.098 176.870 0.062 0.000 1.076 156 L CA 1.495 56.363 54.840 0.047 0.000 0.761 156 L CB -0.623 41.429 42.059 -0.012 0.000 0.921 156 L HN -0.220 nan 8.230 nan 0.000 0.444 157 E N 0.406 120.626 120.200 0.034 0.000 2.086 157 E HA -0.336 4.013 4.350 -0.001 0.000 0.205 157 E C 2.098 178.752 176.600 0.090 0.000 1.027 157 E CA 2.188 58.600 56.400 0.021 0.000 0.830 157 E CB -0.451 29.256 29.700 0.012 0.000 0.751 157 E HN 0.666 nan 8.360 nan 0.000 0.456 158 A N -0.167 122.776 122.820 0.204 0.000 1.873 158 A HA -0.193 4.126 4.320 -0.001 0.000 0.215 158 A C 2.416 180.218 177.584 0.363 0.000 1.186 158 A CA 2.055 54.319 52.037 0.379 0.000 0.616 158 A CB -0.978 18.282 19.000 0.433 0.000 0.823 158 A HN 0.282 nan 8.150 nan 0.000 0.442 159 T N -1.556 113.162 114.554 0.274 0.000 2.720 159 T HA -0.170 4.179 4.350 -0.001 0.000 0.268 159 T C 1.787 176.601 174.700 0.191 0.000 1.037 159 T CA 1.838 64.062 62.100 0.207 0.000 1.144 159 T CB -0.392 68.584 68.868 0.181 0.000 0.864 159 T HN 0.519 nan 8.240 nan 0.000 0.444 160 Y N 1.586 121.920 120.300 0.058 0.000 2.084 160 Y HA 0.072 4.622 4.550 -0.000 0.000 0.279 160 Y C 2.705 178.630 175.900 0.042 0.000 1.119 160 Y CA 1.239 59.353 58.100 0.024 0.000 1.101 160 Y CB -1.082 37.372 38.460 -0.010 0.000 0.989 160 Y HN 0.194 nan 8.280 nan 0.000 0.484 161 G N 0.572 109.470 108.800 0.164 0.000 2.545 161 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.222 161 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.222 161 G C 1.755 176.868 174.900 0.355 0.000 1.126 161 G CA 1.626 46.792 45.100 0.111 0.000 0.754 161 G HN 0.504 nan 8.290 nan 0.000 0.583 162 I N 0.456 121.222 120.570 0.328 0.000 2.133 162 I HA -0.134 4.036 4.170 -0.001 0.000 0.238 162 I C 2.489 178.631 176.117 0.041 0.000 1.074 162 I CA 1.579 62.985 61.300 0.176 0.000 1.342 162 I CB -0.409 37.626 38.000 0.059 0.000 1.053 162 I HN 0.152 nan 8.210 nan 0.000 0.404 163 D N 1.099 121.488 120.400 -0.019 0.000 2.126 163 D HA -0.263 4.377 4.640 -0.001 0.000 0.190 163 D C 2.127 178.375 176.300 -0.086 0.000 1.001 163 D CA 2.041 55.995 54.000 -0.077 0.000 0.841 163 D CB -0.027 40.706 40.800 -0.112 0.000 0.949 163 D HN 0.328 nan 8.370 nan 0.000 0.446 164 A N 0.358 123.105 122.820 -0.122 0.000 1.927 164 A HA -0.115 4.205 4.320 -0.001 0.000 0.220 164 A C 2.406 179.974 177.584 -0.027 0.000 1.185 164 A CA 2.944 54.912 52.037 -0.115 0.000 0.639 164 A CB -1.269 17.650 19.000 -0.135 0.000 0.820 164 A HN 0.391 nan 8.150 nan 0.000 0.451 165 A N -0.278 122.562 122.820 0.034 0.000 1.855 165 A HA -0.020 4.300 4.320 -0.001 0.000 0.215 165 A C 2.147 179.733 177.584 0.003 0.000 1.191 165 A CA 1.460 53.524 52.037 0.045 0.000 0.613 165 A CB -0.730 18.316 19.000 0.077 0.000 0.829 165 A HN 0.499 nan 8.150 nan 0.000 0.442 166 L N -0.699 120.516 121.223 -0.014 0.000 2.081 166 L HA -0.251 4.089 4.340 -0.001 0.000 0.212 166 L C 2.367 179.221 176.870 -0.027 0.000 1.080 166 L CA 1.898 56.722 54.840 -0.026 0.000 0.754 166 L CB -0.507 41.528 42.059 -0.040 0.000 0.893 166 L HN 0.354 nan 8.230 nan 0.000 0.433 167 K N -0.333 120.047 120.400 -0.033 0.000 2.432 167 K HA -0.046 4.274 4.320 -0.001 0.000 0.196 167 K C 2.086 178.672 176.600 -0.024 0.000 1.038 167 K CA 1.237 57.504 56.287 -0.035 0.000 0.986 167 K CB 0.042 32.511 32.500 -0.052 0.000 0.782 167 K HN 0.404 nan 8.250 nan 0.000 0.485 168 S N -0.684 115.007 115.700 -0.015 0.000 2.502 168 S HA 0.334 4.803 4.470 -0.001 0.000 0.215 168 S C 0.447 175.046 174.600 -0.003 0.000 1.009 168 S CA -0.327 57.869 58.200 -0.006 0.000 0.908 168 S CB 0.725 63.928 63.200 0.005 0.000 0.801 168 S HN 0.121 nan 8.310 nan 0.000 0.505 169 A N 2.068 124.885 122.820 -0.005 0.000 2.589 169 A HA 0.538 4.858 4.320 -0.001 0.000 0.296 169 A C -1.894 175.684 177.584 -0.010 0.000 1.062 169 A CA -0.748 51.285 52.037 -0.006 0.000 0.686 169 A CB 0.853 19.852 19.000 -0.002 0.000 1.282 169 A HN 0.300 nan 8.150 nan 0.000 0.404 170 D N 1.407 121.801 120.400 -0.011 0.000 2.338 170 D HA 0.405 5.045 4.640 -0.001 0.000 0.255 170 D C 0.313 176.605 176.300 -0.014 0.000 1.237 170 D CA 0.121 54.114 54.000 -0.013 0.000 0.883 170 D CB 0.524 41.316 40.800 -0.013 0.000 1.087 170 D HN 0.936 nan 8.370 nan 0.000 0.485 171 V N -0.690 119.214 119.914 -0.016 0.000 3.182 171 V HA 0.577 4.697 4.120 -0.001 0.000 0.308 171 V C -0.900 175.183 176.094 -0.017 0.000 1.240 171 V CA -1.161 61.129 62.300 -0.017 0.000 1.063 171 V CB 2.092 33.904 31.823 -0.018 0.000 1.076 171 V HN 0.442 nan 8.190 nan 0.000 0.446 172 Q N 1.394 121.185 119.800 -0.015 0.000 2.327 172 Q HA 0.487 4.827 4.340 -0.001 0.000 0.270 172 Q C -1.021 174.974 176.000 -0.008 0.000 1.022 172 Q CA -0.519 55.276 55.803 -0.013 0.000 0.773 172 Q CB 2.776 31.509 28.738 -0.010 0.000 1.251 172 Q HN 0.801 nan 8.270 nan 0.000 0.457 173 L N 2.344 123.557 121.223 -0.017 0.000 2.530 173 L HA 0.064 4.403 4.340 -0.001 0.000 0.273 173 L C 0.635 177.505 176.870 0.001 0.000 1.141 173 L CA 0.360 55.191 54.840 -0.015 0.000 0.905 173 L CB 0.519 42.551 42.059 -0.045 0.000 1.202 173 L HN 0.825 nan 8.230 nan 0.000 0.473 174 A N 3.519 126.354 122.820 0.025 0.000 2.035 174 A HA 0.213 4.532 4.320 -0.001 0.000 0.208 174 A C 0.618 178.206 177.584 0.006 0.000 1.206 174 A CA 0.485 52.539 52.037 0.028 0.000 0.773 174 A CB 0.327 19.362 19.000 0.058 0.000 0.878 174 A HN 0.660 nan 8.150 nan 0.000 0.469 175 T N -1.679 112.861 114.554 -0.023 0.000 2.956 175 T HA 0.509 4.859 4.350 -0.001 0.000 0.312 175 T C -1.717 172.920 174.700 -0.104 0.000 1.151 175 T CA -0.279 61.738 62.100 -0.139 0.000 1.024 175 T CB 1.520 70.133 68.868 -0.424 0.000 1.140 175 T HN 0.235 nan 8.240 nan 0.000 0.473 176 Y N 2.026 122.188 120.300 -0.230 0.000 2.332 176 Y HA 0.592 5.142 4.550 -0.001 0.000 0.325 176 Y C -1.256 174.546 175.900 -0.163 0.000 1.054 176 Y CA -1.445 56.550 58.100 -0.176 0.000 1.119 176 Y CB 1.437 39.842 38.460 -0.092 0.000 1.168 176 Y HN 0.622 nan 8.280 nan 0.000 0.439 177 V N 9.919 129.465 119.914 -0.613 0.000 2.304 177 V HA 0.532 4.652 4.120 -0.001 0.000 0.262 177 V C -2.427 173.172 176.094 -0.825 0.000 1.061 177 V CA -2.392 59.572 62.300 -0.560 0.000 0.872 177 V CB 0.401 32.033 31.823 -0.318 0.000 1.077 177 V HN 0.653 nan 8.190 nan 0.000 0.480 178 P HA 0.162 nan 4.420 nan 0.000 0.266 178 P C -2.027 175.113 177.300 -0.267 0.000 1.195 178 P CA -0.813 61.871 63.100 -0.694 0.000 0.768 178 P CB 0.225 31.736 31.700 -0.315 0.000 0.838 179 P HA -0.231 nan 4.420 nan 0.000 0.225 179 P C -1.664 175.650 177.300 0.023 0.000 0.859 179 P CA 2.677 65.790 63.100 0.021 0.000 1.075 179 P CB -2.438 29.292 31.700 0.050 0.000 0.699 180 P HA 0.136 nan 4.420 nan 0.000 0.232 180 P C -0.055 177.275 177.300 0.050 0.000 1.814 180 P CA 0.046 63.170 63.100 0.041 0.000 1.085 180 P CB -0.316 31.406 31.700 0.037 0.000 1.901 181 S N 1.460 117.198 115.700 0.063 0.000 2.580 181 S HA -0.034 4.436 4.470 -0.001 0.000 0.261 181 S C 1.513 176.185 174.600 0.120 0.000 1.366 181 S CA -0.282 57.964 58.200 0.078 0.000 0.996 181 S CB 0.527 63.790 63.200 0.105 0.000 0.902 181 S HN 0.449 nan 8.310 nan 0.000 0.566 182 E N -0.033 120.226 120.200 0.099 0.000 2.160 182 E HA -0.187 4.162 4.350 -0.001 0.000 0.195 182 E C 1.685 178.371 176.600 0.144 0.000 0.991 182 E CA 1.611 58.066 56.400 0.091 0.000 0.810 182 E CB -0.813 28.804 29.700 -0.139 0.000 0.742 182 E HN 0.756 nan 8.360 nan 0.000 0.466 183 T N -0.411 114.236 114.554 0.155 0.000 3.100 183 T HA 0.006 4.356 4.350 -0.001 0.000 0.253 183 T C 0.372 175.234 174.700 0.271 0.000 1.118 183 T CA 0.546 62.775 62.100 0.214 0.000 1.058 183 T CB -0.152 68.857 68.868 0.234 0.000 0.953 183 T HN 0.142 nan 8.240 nan 0.000 0.515 184 N N -0.742 118.087 118.700 0.215 0.000 3.003 184 N HA -0.122 4.618 4.740 -0.001 0.000 0.237 184 N C -0.957 174.600 175.510 0.078 0.000 0.969 184 N CA 0.651 53.773 53.050 0.120 0.000 0.941 184 N CB -1.519 37.001 38.487 0.054 0.000 1.098 184 N HN 0.468 nan 8.380 nan 0.000 0.563 185 Y N 0.469 120.836 120.300 0.112 0.000 2.496 185 Y HA 0.627 5.177 4.550 -0.001 0.000 0.325 185 Y C 1.104 177.078 175.900 0.123 0.000 1.271 185 Y CA -0.348 57.840 58.100 0.146 0.000 1.368 185 Y CB 1.029 39.613 38.460 0.206 0.000 1.415 185 Y HN -0.078 nan 8.280 nan 0.000 0.527 186 S N -0.318 115.589 115.700 0.345 0.000 2.600 186 S HA 0.919 5.389 4.470 -0.001 0.000 0.300 186 S C -1.216 173.535 174.600 0.250 0.000 1.087 186 S CA -0.141 58.185 58.200 0.209 0.000 0.965 186 S CB 1.058 64.394 63.200 0.226 0.000 1.089 186 S HN 0.892 nan 8.310 nan 0.000 0.496 187 A N 1.137 124.026 122.820 0.115 0.000 2.602 187 A HA 0.981 5.301 4.320 -0.001 0.000 0.290 187 A C -1.117 176.467 177.584 -0.001 0.000 1.114 187 A CA -0.267 51.810 52.037 0.067 0.000 0.683 187 A CB 1.098 20.079 19.000 -0.031 0.000 1.281 187 A HN 1.676 nan 8.150 nan 0.000 0.416 188 A N -0.149 122.639 122.820 -0.054 0.000 2.594 188 A HA 0.777 5.097 4.320 -0.001 0.000 0.295 188 A C -1.392 176.201 177.584 0.015 0.000 1.071 188 A CA -0.466 51.525 52.037 -0.078 0.000 0.685 188 A CB 0.802 19.852 19.000 0.083 0.000 1.285 188 A HN 0.877 nan 8.150 nan 0.000 0.405 189 F N 1.380 121.238 119.950 -0.154 0.000 2.427 189 F HA 0.588 5.114 4.527 -0.001 0.000 0.346 189 F C -0.116 175.624 175.800 -0.099 0.000 1.120 189 F CA -0.725 57.181 58.000 -0.155 0.000 1.033 189 F CB 1.494 40.395 39.000 -0.164 0.000 1.126 189 F HN 0.358 nan 8.300 nan 0.000 0.462 190 L N 2.403 123.684 121.223 0.098 0.000 2.319 190 L HA 0.776 5.116 4.340 -0.001 0.000 0.267 190 L C -0.371 176.497 176.870 -0.002 0.000 1.011 190 L CA -0.657 54.198 54.840 0.025 0.000 0.818 190 L CB 2.262 44.315 42.059 -0.010 0.000 1.316 190 L HN 0.525 nan 8.230 nan 0.000 0.432 191 T N -0.381 114.167 114.554 -0.010 0.000 2.864 191 T HA 0.845 5.195 4.350 -0.001 0.000 0.299 191 T C -0.088 174.599 174.700 -0.023 0.000 1.166 191 T CA -0.044 62.042 62.100 -0.024 0.000 1.007 191 T CB 2.312 71.167 68.868 -0.021 0.000 1.219 191 T HN 1.020 nan 8.240 nan 0.000 0.506 192 G N 1.049 109.833 108.800 -0.027 0.000 2.601 192 G HA2 0.403 4.363 3.960 -0.001 0.000 0.080 192 G HA3 0.403 4.363 3.960 -0.001 0.000 0.080 192 G C 0.053 174.938 174.900 -0.026 0.000 1.046 192 G CA 0.165 45.251 45.100 -0.023 0.000 1.143 192 G HN 1.016 nan 8.290 nan 0.000 0.507 193 S N -0.854 114.832 115.700 -0.024 0.000 2.393 193 S HA 0.492 4.962 4.470 -0.001 0.000 0.255 193 S C 1.007 175.588 174.600 -0.033 0.000 1.210 193 S CA 0.908 59.093 58.200 -0.025 0.000 1.013 193 S CB 1.037 64.225 63.200 -0.019 0.000 1.055 193 S HN 0.718 nan 8.310 nan 0.000 0.483 194 Q N -1.015 118.766 119.800 -0.031 0.000 2.245 194 Q HA 0.325 4.665 4.340 -0.001 0.000 0.250 194 Q C 1.499 177.481 176.000 -0.030 0.000 0.830 194 Q CA 0.479 56.258 55.803 -0.039 0.000 0.950 194 Q CB 0.395 29.108 28.738 -0.041 0.000 1.124 194 Q HN 0.807 nan 8.270 nan 0.000 0.502 195 A N -0.190 122.618 122.820 -0.020 0.000 2.238 195 A HA 0.378 4.698 4.320 -0.001 0.000 0.210 195 A C 1.682 179.261 177.584 -0.008 0.000 1.179 195 A CA 0.930 52.961 52.037 -0.011 0.000 0.827 195 A CB 0.053 19.048 19.000 -0.008 0.000 0.856 195 A HN 0.308 nan 8.150 nan 0.000 0.488 196 A N -1.857 120.955 122.820 -0.013 0.000 2.085 196 A HA 0.142 4.462 4.320 -0.001 0.000 0.208 196 A C 1.604 179.180 177.584 -0.012 0.000 1.191 196 A CA 0.900 52.931 52.037 -0.010 0.000 0.799 196 A CB -0.561 18.431 19.000 -0.013 0.000 0.877 196 A HN 0.459 nan 8.150 nan 0.000 0.473 197 C N -0.288 118.998 119.300 -0.023 0.000 2.613 197 C HA 0.248 4.708 4.460 -0.001 0.000 0.273 197 C C 2.089 177.065 174.990 -0.024 0.000 1.304 197 C CA 1.055 60.053 59.018 -0.033 0.000 1.702 197 C CB -1.221 26.486 27.740 -0.055 0.000 1.792 197 C HN 0.717 nan 8.230 nan 0.000 0.588 198 K N 0.569 120.964 120.400 -0.009 0.000 2.403 198 K HA 0.280 4.600 4.320 -0.001 0.000 0.199 198 K C 2.003 178.618 176.600 0.025 0.000 1.199 198 K CA 0.909 57.201 56.287 0.008 0.000 0.924 198 K CB -0.278 32.223 32.500 0.002 0.000 1.137 198 K HN 0.122 nan 8.250 nan 0.000 0.510 199 A N 1.282 124.112 122.820 0.017 0.000 1.902 199 A HA -0.061 4.258 4.320 -0.001 0.000 0.217 199 A C 2.342 179.947 177.584 0.035 0.000 1.181 199 A CA 1.963 54.014 52.037 0.023 0.000 0.623 199 A CB -0.923 18.085 19.000 0.012 0.000 0.818 199 A HN 0.438 nan 8.150 nan 0.000 0.443 200 A N -1.371 121.466 122.820 0.028 0.000 1.929 200 A HA -0.116 4.204 4.320 -0.001 0.000 0.216 200 A C 2.280 179.910 177.584 0.077 0.000 1.176 200 A CA 1.527 53.587 52.037 0.037 0.000 0.628 200 A CB -1.171 17.833 19.000 0.007 0.000 0.816 200 A HN 0.575 nan 8.150 nan 0.000 0.444 201 C N -0.740 118.601 119.300 0.069 0.000 2.440 201 C HA -0.071 4.389 4.460 -0.001 0.000 0.278 201 C C 2.636 177.739 174.990 0.188 0.000 1.295 201 C CA 1.242 60.328 59.018 0.112 0.000 1.738 201 C CB -1.749 26.031 27.740 0.067 0.000 1.987 201 C HN 0.742 nan 8.230 nan 0.000 0.492 202 N N 0.565 119.344 118.700 0.132 0.000 2.142 202 N HA -0.065 4.674 4.740 -0.001 0.000 0.186 202 N C 1.810 177.385 175.510 0.108 0.000 1.023 202 N CA 1.297 54.419 53.050 0.119 0.000 0.852 202 N CB -0.152 38.382 38.487 0.077 0.000 0.998 202 N HN 0.480 nan 8.380 nan 0.000 0.424 203 A N 0.085 122.965 122.820 0.101 0.000 1.969 203 A HA -0.108 4.211 4.320 -0.001 0.000 0.218 203 A C 1.906 179.548 177.584 0.098 0.000 1.169 203 A CA 0.758 52.837 52.037 0.070 0.000 0.635 203 A CB -0.814 18.214 19.000 0.047 0.000 0.810 203 A HN 0.415 nan 8.150 nan 0.000 0.445 204 F N 1.967 121.920 119.950 0.005 0.000 2.126 204 F HA -0.209 4.318 4.527 0.000 0.000 0.299 204 F C 2.682 178.453 175.800 -0.049 0.000 1.096 204 F CA 2.413 60.418 58.000 0.009 0.000 1.255 204 F CB -0.549 38.487 39.000 0.060 0.000 0.997 204 F HN 0.328 nan 8.300 nan 0.000 0.479 205 T N -3.049 111.510 114.554 0.009 0.000 2.995 205 T HA -0.101 4.248 4.350 -0.001 0.000 0.269 205 T C 1.610 176.176 174.700 -0.223 0.000 1.091 205 T CA 1.263 63.210 62.100 -0.254 0.000 1.128 205 T CB -0.486 68.411 68.868 0.049 0.000 0.891 205 T HN 0.202 nan 8.240 nan 0.000 0.492 206 D N 1.572 121.917 120.400 -0.091 0.000 2.162 206 D HA 0.176 4.815 4.640 -0.001 0.000 0.203 206 D C 2.350 178.604 176.300 -0.076 0.000 0.967 206 D CA 1.263 55.228 54.000 -0.057 0.000 0.840 206 D CB -0.328 40.466 40.800 -0.010 0.000 0.972 206 D HN 0.589 nan 8.370 nan 0.000 0.482 207 A N 0.383 123.143 122.820 -0.101 0.000 1.935 207 A HA -0.022 4.298 4.320 -0.001 0.000 0.214 207 A C 2.425 179.944 177.584 -0.109 0.000 1.178 207 A CA 0.551 52.571 52.037 -0.028 0.000 0.640 207 A CB -0.410 18.580 19.000 -0.017 0.000 0.825 207 A HN 0.099 nan 8.150 nan 0.000 0.447 208 V N 0.579 120.279 119.914 -0.358 0.000 2.358 208 V HA -0.199 3.921 4.120 -0.001 0.000 0.246 208 V C 2.476 178.418 176.094 -0.253 0.000 1.047 208 V CA 1.457 63.518 62.300 -0.399 0.000 1.035 208 V CB -0.658 30.721 31.823 -0.740 0.000 0.658 208 V HN 0.487 nan 8.190 nan 0.000 0.452 209 L N -0.217 120.861 121.223 -0.241 0.000 2.131 209 L HA -0.171 4.169 4.340 -0.001 0.000 0.210 209 L C 2.455 179.290 176.870 -0.058 0.000 1.092 209 L CA 1.850 56.623 54.840 -0.111 0.000 0.759 209 L CB -1.248 40.767 42.059 -0.073 0.000 0.903 209 L HN 0.487 nan 8.230 nan 0.000 0.435 210 E N 0.094 120.266 120.200 -0.048 0.000 2.023 210 E HA -0.241 4.109 4.350 -0.001 0.000 0.196 210 E C 2.161 178.734 176.600 -0.045 0.000 1.003 210 E CA 1.219 57.610 56.400 -0.016 0.000 0.809 210 E CB 0.009 29.736 29.700 0.046 0.000 0.755 210 E HN 0.238 nan 8.360 nan 0.000 0.449 211 I N 1.355 121.878 120.570 -0.079 0.000 2.151 211 I HA -0.291 3.879 4.170 -0.001 0.000 0.243 211 I C 2.403 178.481 176.117 -0.064 0.000 1.080 211 I CA 1.373 62.609 61.300 -0.107 0.000 1.339 211 I CB -1.812 36.110 38.000 -0.129 0.000 1.039 211 I HN 0.066 nan 8.210 nan 0.000 0.409 212 A N 0.960 123.754 122.820 -0.044 0.000 1.842 212 A HA -0.273 4.046 4.320 -0.001 0.000 0.217 212 A C 2.529 180.105 177.584 -0.014 0.000 1.206 212 A CA 2.321 54.350 52.037 -0.013 0.000 0.630 212 A CB -0.878 18.130 19.000 0.013 0.000 0.839 212 A HN 0.331 nan 8.150 nan 0.000 0.447 213 R N -1.230 119.263 120.500 -0.012 0.000 2.103 213 R HA -0.128 4.211 4.340 -0.001 0.000 0.242 213 R C 1.769 178.058 176.300 -0.018 0.000 1.142 213 R CA 1.838 57.933 56.100 -0.009 0.000 0.960 213 R CB -0.141 30.157 30.300 -0.004 0.000 0.858 213 R HN 0.626 nan 8.270 nan 0.000 0.439 214 N N -1.922 116.761 118.700 -0.029 0.000 3.490 214 N HA 0.176 4.915 4.740 -0.001 0.000 0.213 214 N C -2.111 173.365 175.510 -0.058 0.000 1.237 214 N CA -0.251 52.778 53.050 -0.036 0.000 1.142 214 N CB -0.652 37.817 38.487 -0.030 0.000 1.246 214 N HN -0.197 nan 8.380 nan 0.000 0.684 215 P HA 0.000 nan 4.420 nan 0.000 0.216 215 P CA 0.000 63.024 63.100 -0.126 0.000 0.800 215 P CB 0.000 31.564 31.700 -0.227 0.000 0.726