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 3mk3_1_W DATA FIRST_RESID 1 DATA SEQUENCE MNIIKANVAA PDARVAITIA RFNQFINDSL LDGAVDALTR IGQVKDDNIT DATA SEQUENCE VVWVPGAYEL PLATEALAKS GKYDAVVALG TVIRGGTAHF EYVAGGASNG DATA SEQUENCE LASVAQDSGV PVAFGVLTTE SIEQAIERAG TKAGNKGAEA ALTALEMINV DATA SEQUENCE LKAI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 N N 5.043 123.743 118.700 -0.001 0.000 2.524 2 N HA 0.804 5.544 4.740 -0.000 0.000 0.283 2 N C -1.328 174.182 175.510 -0.001 0.000 1.142 2 N CA -0.661 52.388 53.050 -0.001 0.000 0.984 2 N CB 1.560 40.046 38.487 -0.001 0.000 1.155 2 N HN 0.638 nan 8.380 nan 0.000 0.467 3 I N 1.036 121.606 120.570 -0.001 0.000 2.730 3 I HA 0.360 4.530 4.170 -0.000 0.000 0.298 3 I C -0.704 175.413 176.117 -0.000 0.000 1.089 3 I CA -1.011 60.288 61.300 -0.001 0.000 1.041 3 I CB 2.192 40.191 38.000 -0.000 0.000 1.235 3 I HN 0.519 nan 8.210 nan 0.000 0.423 4 I N 5.261 125.831 120.570 -0.000 0.000 2.382 4 I HA 0.342 4.512 4.170 -0.000 0.000 0.285 4 I C -0.612 175.505 176.117 0.000 0.000 1.007 4 I CA -0.669 60.631 61.300 -0.000 0.000 1.142 4 I CB 1.093 39.093 38.000 -0.000 0.000 1.289 4 I HN 0.366 nan 8.210 nan 0.000 0.453 5 K N 5.555 125.955 120.400 0.000 0.000 2.274 5 K HA 0.766 5.086 4.320 -0.000 0.000 0.262 5 K C -0.509 176.092 176.600 0.001 0.000 0.961 5 K CA -0.521 55.766 56.287 0.001 0.000 0.833 5 K CB 2.852 35.352 32.500 0.001 0.000 1.102 5 K HN 0.631 nan 8.250 nan 0.000 0.436 6 A N 2.767 125.588 122.820 0.001 0.000 2.256 6 A HA 0.377 4.697 4.320 -0.000 0.000 0.318 6 A C -0.422 177.163 177.584 0.001 0.000 1.103 6 A CA -0.707 51.331 52.037 0.001 0.000 0.860 6 A CB 0.723 19.724 19.000 0.002 0.000 1.182 6 A HN 0.868 nan 8.150 nan 0.000 0.501 7 N N -0.681 118.020 118.700 0.002 0.000 2.404 7 N HA 0.360 5.100 4.740 -0.000 0.000 0.297 7 N C 0.680 176.191 175.510 0.002 0.000 1.163 7 N CA -0.063 52.988 53.050 0.001 0.000 0.864 7 N CB 1.993 40.480 38.487 0.001 0.000 1.247 7 N HN 0.490 nan 8.380 nan 0.000 0.510 8 V N -0.480 119.434 119.914 0.001 0.000 3.235 8 V HA 0.336 4.456 4.120 -0.000 0.000 0.259 8 V C 0.939 177.034 176.094 0.001 0.000 1.133 8 V CA 0.306 62.606 62.300 0.001 0.000 1.128 8 V CB -0.817 31.006 31.823 -0.000 0.000 0.757 8 V HN 0.594 nan 8.190 nan 0.000 0.469 9 A N 0.683 123.503 122.820 0.001 0.000 2.450 9 A HA 0.763 5.083 4.320 -0.000 0.000 0.255 9 A C 0.415 178.001 177.584 0.003 0.000 1.096 9 A CA 0.487 52.524 52.037 0.002 0.000 0.778 9 A CB -0.026 18.975 19.000 0.001 0.000 1.031 9 A HN 1.772 nan 8.150 nan 0.000 0.494 10 A N 4.632 127.455 122.820 0.004 0.000 2.913 10 A HA 0.575 4.895 4.320 -0.000 0.000 0.284 10 A C -2.120 175.468 177.584 0.007 0.000 1.273 10 A CA -0.484 51.556 52.037 0.005 0.000 0.899 10 A CB 0.582 19.586 19.000 0.006 0.000 1.444 10 A HN 0.508 nan 8.150 nan 0.000 0.586 11 P HA -0.044 nan 4.420 nan 0.000 0.218 11 P C 0.291 177.596 177.300 0.008 0.000 1.152 11 P CA 1.127 64.231 63.100 0.006 0.000 0.826 11 P CB 0.251 31.954 31.700 0.005 0.000 0.790 12 D N 0.010 120.414 120.400 0.007 0.000 2.338 12 D HA 0.169 4.809 4.640 -0.000 0.000 0.239 12 D C 0.811 177.117 176.300 0.010 0.000 1.095 12 D CA 0.238 54.242 54.000 0.006 0.000 0.888 12 D CB -0.206 40.596 40.800 0.003 0.000 0.899 12 D HN 0.166 nan 8.370 nan 0.000 0.525 13 A N 0.294 123.123 122.820 0.015 0.000 2.302 13 A HA 0.718 5.038 4.320 -0.000 0.000 0.285 13 A C 0.608 178.214 177.584 0.038 0.000 1.105 13 A CA -0.497 51.555 52.037 0.024 0.000 0.816 13 A CB 0.580 19.595 19.000 0.024 0.000 1.067 13 A HN 0.201 nan 8.150 nan 0.000 0.489 14 R N 1.001 121.537 120.500 0.059 0.000 2.360 14 R HA 0.628 4.968 4.340 -0.000 0.000 0.318 14 R C -1.203 175.215 176.300 0.197 0.000 0.950 14 R CA -0.427 55.739 56.100 0.110 0.000 0.837 14 R CB 0.722 31.064 30.300 0.070 0.000 1.165 14 R HN 0.931 nan 8.270 nan 0.000 0.458 15 V N 1.280 121.286 119.914 0.154 0.000 2.628 15 V HA 0.862 4.982 4.120 -0.000 0.000 0.306 15 V C 0.232 176.280 176.094 -0.076 0.000 1.045 15 V CA -0.976 61.364 62.300 0.065 0.000 0.905 15 V CB 1.893 33.719 31.823 0.005 0.000 0.997 15 V HN 1.101 nan 8.190 nan 0.000 0.436 16 A N 5.496 128.132 122.820 -0.307 0.000 2.318 16 A HA 0.862 5.182 4.320 -0.000 0.000 0.324 16 A C -0.707 176.692 177.584 -0.309 0.000 1.170 16 A CA -0.504 51.218 52.037 -0.525 0.000 0.810 16 A CB 0.560 18.908 19.000 -1.087 0.000 1.198 16 A HN 0.764 nan 8.150 nan 0.000 0.484 17 I N 2.433 122.842 120.570 -0.269 0.000 2.354 17 I HA 0.345 4.515 4.170 -0.000 0.000 0.292 17 I C 0.221 176.172 176.117 -0.277 0.000 0.989 17 I CA -0.314 60.840 61.300 -0.244 0.000 1.188 17 I CB 2.161 40.021 38.000 -0.233 0.000 1.342 17 I HN 0.720 nan 8.210 nan 0.000 0.457 18 T N 5.026 119.431 114.554 -0.248 0.000 2.758 18 T HA 0.654 5.004 4.350 -0.000 0.000 0.285 18 T C -0.389 174.148 174.700 -0.271 0.000 0.981 18 T CA -0.586 61.370 62.100 -0.239 0.000 0.965 18 T CB 1.260 70.031 68.868 -0.162 0.000 0.927 18 T HN 0.294 nan 8.240 nan 0.000 0.448 19 I N 2.371 122.719 120.570 -0.370 0.000 2.530 19 I HA 0.571 4.741 4.170 -0.000 0.000 0.297 19 I C 0.359 176.393 176.117 -0.139 0.000 1.011 19 I CA -1.368 59.706 61.300 -0.378 0.000 1.107 19 I CB 1.969 39.478 38.000 -0.818 0.000 1.285 19 I HN 0.875 nan 8.210 nan 0.000 0.436 20 A N 6.111 128.925 122.820 -0.011 0.000 2.328 20 A HA 0.327 4.647 4.320 -0.000 0.000 0.284 20 A C 1.169 178.942 177.584 0.314 0.000 1.160 20 A CA -0.528 51.601 52.037 0.153 0.000 0.818 20 A CB 0.343 19.419 19.000 0.126 0.000 1.087 20 A HN 0.923 nan 8.150 nan 0.000 0.504 21 R N 2.430 123.184 120.500 0.423 0.000 2.161 21 R HA 0.024 4.363 4.340 -0.000 0.000 0.213 21 R C 0.082 176.602 176.300 0.366 0.000 1.055 21 R CA 0.137 56.504 56.100 0.445 0.000 0.996 21 R CB -0.161 30.305 30.300 0.275 0.000 0.901 21 R HN 0.463 nan 8.270 nan 0.000 0.456 22 F N 3.898 123.940 119.950 0.153 0.000 2.602 22 F HA 0.035 4.562 4.527 -0.000 0.000 0.385 22 F C 0.110 175.988 175.800 0.130 0.000 1.063 22 F CA 0.101 58.174 58.000 0.121 0.000 1.233 22 F CB -0.125 38.941 39.000 0.112 0.000 1.067 22 F HN 0.292 nan 8.300 nan 0.000 0.564 23 N N 2.568 121.622 118.700 0.591 0.000 2.882 23 N HA -0.278 4.462 4.740 -0.000 0.000 0.249 23 N C 1.388 177.057 175.510 0.264 0.000 1.079 23 N CA 1.205 54.412 53.050 0.261 0.000 0.800 23 N CB -1.341 37.154 38.487 0.013 0.000 1.124 23 N HN 0.854 nan 8.380 nan 0.000 0.557 24 Q N -0.802 119.178 119.800 0.300 0.000 2.234 24 Q HA -0.139 4.201 4.340 -0.000 0.000 0.206 24 Q C 1.790 177.931 176.000 0.234 0.000 0.980 24 Q CA 1.424 57.394 55.803 0.278 0.000 0.869 24 Q CB -0.500 28.391 28.738 0.255 0.000 0.912 24 Q HN 0.468 nan 8.270 nan 0.000 0.436 25 F N 0.962 120.978 119.950 0.109 0.000 2.147 25 F HA -0.213 4.314 4.527 -0.000 0.000 0.301 25 F C 1.588 177.427 175.800 0.065 0.000 1.084 25 F CA 1.656 59.702 58.000 0.077 0.000 1.268 25 F CB 0.039 39.078 39.000 0.065 0.000 1.009 25 F HN 0.109 nan 8.300 nan 0.000 0.486 26 I N -0.570 120.172 120.570 0.287 0.000 2.556 26 I HA -0.187 3.983 4.170 -0.000 0.000 0.251 26 I C 1.892 178.051 176.117 0.070 0.000 1.105 26 I CA 0.461 61.859 61.300 0.164 0.000 1.436 26 I CB -0.468 37.638 38.000 0.177 0.000 1.139 26 I HN -0.023 nan 8.210 nan 0.000 0.438 27 N N 1.129 119.888 118.700 0.098 0.000 2.272 27 N HA -0.203 4.537 4.740 -0.000 0.000 0.185 27 N C 1.272 176.819 175.510 0.063 0.000 1.014 27 N CA 1.279 54.369 53.050 0.067 0.000 0.870 27 N CB -0.452 38.100 38.487 0.108 0.000 0.975 27 N HN 0.332 nan 8.380 nan 0.000 0.433 28 D N 0.075 120.532 120.400 0.094 0.000 2.092 28 D HA -0.103 4.537 4.640 -0.000 0.000 0.193 28 D C 1.886 178.190 176.300 0.008 0.000 0.994 28 D CA 0.907 54.958 54.000 0.084 0.000 0.828 28 D CB -0.386 40.434 40.800 0.033 0.000 0.963 28 D HN 0.106 nan 8.370 nan 0.000 0.450 29 S N -0.333 115.346 115.700 -0.036 0.000 2.382 29 S HA -0.114 4.356 4.470 -0.000 0.000 0.228 29 S C 1.917 176.498 174.600 -0.031 0.000 1.027 29 S CA 0.313 58.488 58.200 -0.042 0.000 0.991 29 S CB -0.236 62.930 63.200 -0.056 0.000 0.823 29 S HN 0.040 nan 8.310 nan 0.000 0.469 30 L N 1.317 122.523 121.223 -0.029 0.000 2.043 30 L HA -0.059 4.281 4.340 -0.000 0.000 0.212 30 L C 2.205 179.038 176.870 -0.063 0.000 1.075 30 L CA 1.486 56.299 54.840 -0.046 0.000 0.752 30 L CB -1.041 40.986 42.059 -0.054 0.000 0.891 30 L HN 0.371 nan 8.230 nan 0.000 0.432 31 L N -0.491 120.692 121.223 -0.066 0.000 1.948 31 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 31 L C 2.182 179.022 176.870 -0.051 0.000 1.074 31 L CA 1.867 56.657 54.840 -0.084 0.000 0.753 31 L CB -1.254 40.755 42.059 -0.083 0.000 0.888 31 L HN 0.293 nan 8.230 nan 0.000 0.432 32 D N -0.131 120.254 120.400 -0.025 0.000 2.242 32 D HA -0.253 4.387 4.640 -0.000 0.000 0.190 32 D C 2.035 178.321 176.300 -0.025 0.000 1.012 32 D CA 1.713 55.702 54.000 -0.018 0.000 0.875 32 D CB -0.867 39.923 40.800 -0.016 0.000 0.922 32 D HN 0.566 nan 8.370 nan 0.000 0.448 33 G N 0.630 109.413 108.800 -0.029 0.000 2.480 33 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.216 33 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.216 33 G C 1.757 176.637 174.900 -0.033 0.000 1.200 33 G CA 1.997 47.081 45.100 -0.028 0.000 0.782 33 G HN 0.471 nan 8.290 nan 0.000 0.554 34 A N 0.132 122.925 122.820 -0.046 0.000 1.865 34 A HA -0.028 4.292 4.320 -0.000 0.000 0.217 34 A C 2.662 180.219 177.584 -0.044 0.000 1.191 34 A CA 2.529 54.534 52.037 -0.052 0.000 0.623 34 A CB -0.924 18.030 19.000 -0.077 0.000 0.826 34 A HN 0.405 nan 8.150 nan 0.000 0.444 35 V N 0.668 120.555 119.914 -0.045 0.000 2.231 35 V HA -0.346 3.774 4.120 -0.000 0.000 0.248 35 V C 2.338 178.420 176.094 -0.021 0.000 1.054 35 V CA 2.715 64.995 62.300 -0.033 0.000 1.015 35 V CB -1.221 30.587 31.823 -0.025 0.000 0.638 35 V HN 0.789 nan 8.190 nan 0.000 0.444 36 D N 0.316 120.705 120.400 -0.018 0.000 2.116 36 D HA -0.208 4.432 4.640 -0.000 0.000 0.193 36 D C 2.073 178.366 176.300 -0.013 0.000 0.998 36 D CA 1.774 55.766 54.000 -0.012 0.000 0.836 36 D CB -0.246 40.547 40.800 -0.012 0.000 0.951 36 D HN 0.403 nan 8.370 nan 0.000 0.449 37 A N 0.459 123.269 122.820 -0.016 0.000 1.859 37 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 37 A C 2.425 180.002 177.584 -0.013 0.000 1.209 37 A CA 1.861 53.890 52.037 -0.015 0.000 0.639 37 A CB -1.284 17.705 19.000 -0.018 0.000 0.835 37 A HN 0.414 nan 8.150 nan 0.000 0.450 38 L N -0.620 120.593 121.223 -0.016 0.000 1.965 38 L HA -0.311 4.029 4.340 -0.000 0.000 0.226 38 L C 3.135 180.001 176.870 -0.007 0.000 1.083 38 L CA 2.637 57.469 54.840 -0.013 0.000 0.790 38 L CB -1.276 40.773 42.059 -0.018 0.000 0.898 38 L HN 0.772 nan 8.230 nan 0.000 0.439 39 T N -1.956 112.594 114.554 -0.006 0.000 2.590 39 T HA -0.291 4.059 4.350 -0.000 0.000 0.257 39 T C 1.930 176.629 174.700 -0.002 0.000 1.080 39 T CA 1.345 63.444 62.100 -0.002 0.000 1.180 39 T CB -0.550 68.317 68.868 -0.001 0.000 0.865 39 T HN 0.270 nan 8.240 nan 0.000 0.403 40 R N 0.365 120.863 120.500 -0.003 0.000 2.103 40 R HA -0.079 4.261 4.340 -0.000 0.000 0.242 40 R C 2.306 178.604 176.300 -0.002 0.000 1.142 40 R CA 1.776 57.874 56.100 -0.002 0.000 0.960 40 R CB -0.291 30.008 30.300 -0.003 0.000 0.858 40 R HN 0.464 nan 8.270 nan 0.000 0.439 41 I N -0.664 119.904 120.570 -0.003 0.000 2.512 41 I HA 0.054 4.224 4.170 -0.000 0.000 0.247 41 I C 2.242 178.358 176.117 -0.002 0.000 1.094 41 I CA 1.351 62.649 61.300 -0.003 0.000 1.427 41 I CB -1.198 36.800 38.000 -0.004 0.000 1.149 41 I HN 0.366 nan 8.210 nan 0.000 0.438 42 G N -0.463 108.335 108.800 -0.002 0.000 2.985 42 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.209 42 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.209 42 G C 0.825 175.726 174.900 0.001 0.000 1.165 42 G CA 0.121 45.221 45.100 -0.001 0.000 0.776 42 G HN 0.359 nan 8.290 nan 0.000 0.541 43 Q N -1.514 118.287 119.800 0.001 0.000 2.460 43 Q HA -0.167 4.172 4.340 -0.000 0.000 0.248 43 Q C 0.435 176.437 176.000 0.004 0.000 0.847 43 Q CA 0.403 56.208 55.803 0.002 0.000 1.214 43 Q CB -2.184 26.556 28.738 0.003 0.000 1.523 43 Q HN 0.274 nan 8.270 nan 0.000 0.602 44 V N 1.380 121.297 119.914 0.004 0.000 2.529 44 V HA 0.062 4.182 4.120 -0.000 0.000 0.292 44 V C 0.902 177.001 176.094 0.009 0.000 1.028 44 V CA -0.036 62.269 62.300 0.008 0.000 1.074 44 V CB 1.109 32.937 31.823 0.008 0.000 0.958 44 V HN 0.037 nan 8.190 nan 0.000 0.481 45 K N 4.744 125.151 120.400 0.012 0.000 2.379 45 K HA 0.061 4.381 4.320 -0.000 0.000 0.284 45 K C 0.995 177.604 176.600 0.016 0.000 1.044 45 K CA -0.113 56.181 56.287 0.012 0.000 0.974 45 K CB 0.676 33.183 32.500 0.011 0.000 0.962 45 K HN 0.847 nan 8.250 nan 0.000 0.474 46 D N 1.933 122.342 120.400 0.014 0.000 2.332 46 D HA -0.112 4.528 4.640 -0.000 0.000 0.244 46 D C -0.018 176.296 176.300 0.023 0.000 1.136 46 D CA 0.192 54.202 54.000 0.016 0.000 0.884 46 D CB -0.011 40.796 40.800 0.012 0.000 0.906 46 D HN 0.560 nan 8.370 nan 0.000 0.520 47 D N -1.236 119.179 120.400 0.025 0.000 2.398 47 D HA 0.007 4.647 4.640 -0.000 0.000 0.210 47 D C 0.972 177.297 176.300 0.042 0.000 1.094 47 D CA -0.367 53.651 54.000 0.031 0.000 0.839 47 D CB -0.016 40.799 40.800 0.024 0.000 0.963 47 D HN -0.122 nan 8.370 nan 0.000 0.506 48 N N 0.326 119.053 118.700 0.044 0.000 2.254 48 N HA 0.170 4.910 4.740 -0.000 0.000 0.190 48 N C -0.086 175.479 175.510 0.091 0.000 1.107 48 N CA 0.036 53.125 53.050 0.065 0.000 0.869 48 N CB 1.162 39.678 38.487 0.048 0.000 0.983 48 N HN 0.329 nan 8.380 nan 0.000 0.487 49 I N 1.518 122.123 120.570 0.057 0.000 2.325 49 I HA 0.084 4.254 4.170 -0.000 0.000 0.291 49 I C 0.406 176.544 176.117 0.035 0.000 1.019 49 I CA -0.202 61.117 61.300 0.032 0.000 1.302 49 I CB 1.200 39.202 38.000 0.004 0.000 1.401 49 I HN -0.102 nan 8.210 nan 0.000 0.485 50 T N 4.217 118.776 114.554 0.007 0.000 2.863 50 T HA 0.658 5.008 4.350 -0.000 0.000 0.285 50 T C -0.803 173.830 174.700 -0.110 0.000 1.009 50 T CA -0.647 61.448 62.100 -0.007 0.000 0.989 50 T CB 1.805 70.726 68.868 0.087 0.000 1.004 50 T HN 0.184 nan 8.240 nan 0.000 0.455 51 V N 4.116 123.981 119.914 -0.081 0.000 2.409 51 V HA 0.534 4.654 4.120 -0.000 0.000 0.291 51 V C -0.458 175.552 176.094 -0.141 0.000 1.020 51 V CA -0.713 61.490 62.300 -0.161 0.000 0.848 51 V CB 1.723 33.456 31.823 -0.150 0.000 0.990 51 V HN 0.905 nan 8.190 nan 0.000 0.430 52 V N 4.419 124.207 119.914 -0.211 0.000 2.350 52 V HA 0.369 4.489 4.120 -0.000 0.000 0.285 52 V C -0.788 175.225 176.094 -0.136 0.000 1.014 52 V CA -0.787 61.451 62.300 -0.103 0.000 0.831 52 V CB 1.218 32.994 31.823 -0.079 0.000 1.000 52 V HN 0.893 nan 8.190 nan 0.000 0.433 53 W N 5.154 126.447 121.300 -0.011 0.000 2.437 53 W HA 0.520 5.179 4.660 -0.000 0.000 0.312 53 W C 0.319 176.844 176.519 0.009 0.000 1.242 53 W CA -0.460 56.886 57.345 0.002 0.000 1.340 53 W CB 0.978 30.443 29.460 0.009 0.000 1.327 53 W HN 0.530 nan 8.180 nan 0.000 0.476 54 V N 3.308 123.337 119.914 0.191 0.000 2.713 54 V HA 0.504 4.624 4.120 -0.000 0.000 0.307 54 V C -1.429 174.783 176.094 0.197 0.000 1.052 54 V CA -2.293 60.100 62.300 0.154 0.000 0.967 54 V CB 1.526 33.400 31.823 0.084 0.000 1.019 54 V HN 0.302 nan 8.190 nan 0.000 0.459 55 P HA 0.041 nan 4.420 nan 0.000 0.210 55 P C 0.766 178.203 177.300 0.228 0.000 1.191 55 P CA 1.606 64.807 63.100 0.168 0.000 0.917 55 P CB -0.082 31.690 31.700 0.120 0.000 0.778 56 G N -1.826 107.113 108.800 0.232 0.000 2.488 56 G HA2 0.426 4.386 3.960 -0.000 0.000 0.318 56 G HA3 0.426 4.386 3.960 -0.000 0.000 0.318 56 G C 1.013 176.044 174.900 0.219 0.000 1.188 56 G CA 0.146 45.425 45.100 0.298 0.000 0.944 56 G HN 0.232 nan 8.290 nan 0.000 0.495 57 A N -0.342 122.592 122.820 0.189 0.000 2.066 57 A HA -0.014 4.306 4.320 -0.000 0.000 0.218 57 A C 1.873 179.531 177.584 0.123 0.000 1.157 57 A CA 1.236 53.332 52.037 0.099 0.000 0.670 57 A CB -0.573 18.447 19.000 0.033 0.000 0.804 57 A HN 0.744 nan 8.150 nan 0.000 0.453 58 Y N 1.471 121.798 120.300 0.044 0.000 2.333 58 Y HA -0.170 4.379 4.550 -0.000 0.000 0.290 58 Y C 1.929 177.851 175.900 0.036 0.000 1.144 58 Y CA 1.811 59.931 58.100 0.033 0.000 1.228 58 Y CB 0.128 38.620 38.460 0.053 0.000 0.985 58 Y HN 0.432 nan 8.280 nan 0.000 0.542 59 E N -0.141 120.088 120.200 0.049 0.000 2.299 59 E HA -0.096 4.254 4.350 -0.000 0.000 0.193 59 E C 2.368 178.933 176.600 -0.059 0.000 0.998 59 E CA 0.494 56.877 56.400 -0.027 0.000 0.851 59 E CB -0.605 29.131 29.700 0.060 0.000 0.795 59 E HN 0.504 nan 8.360 nan 0.000 0.492 60 L N 1.054 122.253 121.223 -0.040 0.000 2.054 60 L HA -0.232 4.108 4.340 -0.000 0.000 0.220 60 L C -0.449 176.382 176.870 -0.066 0.000 1.081 60 L CA 2.027 56.835 54.840 -0.054 0.000 0.780 60 L CB -1.955 40.070 42.059 -0.057 0.000 0.893 60 L HN 0.152 nan 8.230 nan 0.000 0.438 61 P HA -0.214 nan 4.420 nan 0.000 0.210 61 P C 2.008 179.266 177.300 -0.069 0.000 1.189 61 P CA 1.237 64.291 63.100 -0.077 0.000 0.920 61 P CB -0.031 31.601 31.700 -0.113 0.000 0.782 62 L N -0.923 120.248 121.223 -0.087 0.000 2.010 62 L HA -0.332 4.008 4.340 -0.000 0.000 0.219 62 L C 2.232 179.081 176.870 -0.034 0.000 1.077 62 L CA 2.463 57.268 54.840 -0.057 0.000 0.773 62 L CB -1.122 40.902 42.059 -0.058 0.000 0.892 62 L HN -0.022 nan 8.230 nan 0.000 0.436 63 A N -0.640 122.159 122.820 -0.035 0.000 1.883 63 A HA -0.279 4.041 4.320 -0.000 0.000 0.217 63 A C 2.306 179.867 177.584 -0.039 0.000 1.186 63 A CA 2.682 54.702 52.037 -0.028 0.000 0.624 63 A CB -1.090 17.892 19.000 -0.030 0.000 0.822 63 A HN 0.631 nan 8.150 nan 0.000 0.444 64 T N -2.072 112.451 114.554 -0.051 0.000 2.951 64 T HA -0.124 4.226 4.350 -0.000 0.000 0.268 64 T C 1.712 176.398 174.700 -0.024 0.000 1.073 64 T CA 1.551 63.619 62.100 -0.053 0.000 1.134 64 T CB -0.297 68.536 68.868 -0.059 0.000 0.884 64 T HN 0.630 nan 8.240 nan 0.000 0.479 65 E N 1.381 121.570 120.200 -0.019 0.000 2.023 65 E HA -0.148 4.202 4.350 -0.000 0.000 0.196 65 E C 2.521 179.128 176.600 0.011 0.000 1.003 65 E CA 1.272 57.668 56.400 -0.006 0.000 0.809 65 E CB -0.652 29.040 29.700 -0.014 0.000 0.755 65 E HN 0.628 nan 8.360 nan 0.000 0.449 66 A N 1.397 124.224 122.820 0.011 0.000 1.884 66 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 66 A C 2.301 179.923 177.584 0.062 0.000 1.197 66 A CA 1.979 54.034 52.037 0.030 0.000 0.637 66 A CB -1.037 17.980 19.000 0.027 0.000 0.827 66 A HN 0.388 nan 8.150 nan 0.000 0.450 67 L N -1.285 119.977 121.223 0.064 0.000 2.083 67 L HA -0.209 4.131 4.340 -0.000 0.000 0.209 67 L C 3.074 180.064 176.870 0.201 0.000 1.083 67 L CA 1.177 56.105 54.840 0.148 0.000 0.752 67 L CB -0.674 41.366 42.059 -0.031 0.000 0.899 67 L HN 0.496 nan 8.230 nan 0.000 0.433 68 A N -0.208 122.671 122.820 0.098 0.000 1.872 68 A HA -0.119 4.201 4.320 -0.000 0.000 0.214 68 A C 2.312 179.935 177.584 0.065 0.000 1.187 68 A CA 0.982 53.070 52.037 0.086 0.000 0.614 68 A CB -0.204 18.822 19.000 0.043 0.000 0.826 68 A HN 0.180 nan 8.150 nan 0.000 0.442 69 K N 0.395 120.823 120.400 0.047 0.000 2.103 69 K HA -0.133 4.187 4.320 -0.000 0.000 0.207 69 K C 2.258 178.876 176.600 0.030 0.000 1.048 69 K CA 1.373 57.679 56.287 0.030 0.000 0.930 69 K CB -0.690 31.824 32.500 0.022 0.000 0.716 69 K HN 0.516 nan 8.250 nan 0.000 0.444 70 S N 0.118 115.847 115.700 0.048 0.000 2.420 70 S HA -0.170 4.300 4.470 -0.000 0.000 0.237 70 S C 1.648 176.241 174.600 -0.012 0.000 1.023 70 S CA 2.072 60.288 58.200 0.028 0.000 0.991 70 S CB -0.446 62.793 63.200 0.066 0.000 0.792 70 S HN 0.558 nan 8.310 nan 0.000 0.488 71 G N -0.045 108.758 108.800 0.006 0.000 2.220 71 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.269 71 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.269 71 G C 1.018 175.864 174.900 -0.091 0.000 0.977 71 G CA 1.250 46.337 45.100 -0.022 0.000 0.634 71 G HN 1.155 nan 8.290 nan 0.000 0.539 72 K N -1.126 119.149 120.400 -0.208 0.000 2.283 72 K HA 0.370 4.690 4.320 -0.000 0.000 0.202 72 K C 0.791 177.031 176.600 -0.600 0.000 1.048 72 K CA 1.543 57.538 56.287 -0.487 0.000 0.948 72 K CB -0.289 31.757 32.500 -0.757 0.000 0.742 72 K HN 0.748 nan 8.250 nan 0.000 0.458 73 Y N -0.591 119.704 120.300 -0.008 0.000 2.485 73 Y HA 0.332 4.882 4.550 -0.000 0.000 0.345 73 Y C 0.632 176.526 175.900 -0.009 0.000 0.998 73 Y CA -1.533 56.561 58.100 -0.010 0.000 1.059 73 Y CB 2.200 40.651 38.460 -0.014 0.000 1.234 73 Y HN 0.019 nan 8.280 nan 0.000 0.461 74 D N 1.166 121.656 120.400 0.151 0.000 2.333 74 D HA 0.302 4.942 4.640 -0.000 0.000 0.208 74 D C 0.028 176.367 176.300 0.065 0.000 0.984 74 D CA 0.790 54.836 54.000 0.077 0.000 0.873 74 D CB 0.554 41.385 40.800 0.051 0.000 0.935 74 D HN 0.538 nan 8.370 nan 0.000 0.521 75 A N -0.071 122.795 122.820 0.077 0.000 2.581 75 A HA 0.444 4.764 4.320 -0.000 0.000 0.294 75 A C -1.540 176.039 177.584 -0.008 0.000 1.035 75 A CA -0.621 51.435 52.037 0.031 0.000 0.684 75 A CB 1.158 20.167 19.000 0.015 0.000 1.282 75 A HN -0.112 nan 8.150 nan 0.000 0.417 76 V N 1.368 121.260 119.914 -0.036 0.000 2.448 76 V HA 0.550 4.670 4.120 -0.000 0.000 0.295 76 V C -0.256 175.790 176.094 -0.080 0.000 1.025 76 V CA -0.669 61.575 62.300 -0.093 0.000 0.859 76 V CB 1.634 33.396 31.823 -0.102 0.000 0.988 76 V HN 0.777 nan 8.190 nan 0.000 0.431 77 V N 4.032 123.881 119.914 -0.107 0.000 2.383 77 V HA 0.670 4.790 4.120 -0.000 0.000 0.275 77 V C 0.552 176.566 176.094 -0.133 0.000 1.036 77 V CA -0.368 61.872 62.300 -0.101 0.000 0.889 77 V CB 1.499 33.261 31.823 -0.101 0.000 0.985 77 V HN 0.986 nan 8.190 nan 0.000 0.459 78 A N 6.574 129.318 122.820 -0.126 0.000 2.253 78 A HA 0.773 5.093 4.320 -0.000 0.000 0.316 78 A C -0.925 176.533 177.584 -0.209 0.000 1.327 78 A CA -0.375 51.567 52.037 -0.158 0.000 0.917 78 A CB 0.214 19.139 19.000 -0.125 0.000 1.162 78 A HN 0.606 nan 8.150 nan 0.000 0.535 79 L N 2.320 123.418 121.223 -0.208 0.000 2.307 79 L HA 0.869 5.209 4.340 -0.000 0.000 0.284 79 L C 0.599 177.360 176.870 -0.182 0.000 1.023 79 L CA 0.186 54.902 54.840 -0.207 0.000 0.810 79 L CB 1.512 43.448 42.059 -0.205 0.000 1.231 79 L HN 0.931 nan 8.230 nan 0.000 0.423 80 G N 1.022 109.719 108.800 -0.173 0.000 2.466 80 G HA2 0.525 4.484 3.960 -0.000 0.000 0.291 80 G HA3 0.525 4.484 3.960 -0.000 0.000 0.291 80 G C -1.585 173.250 174.900 -0.108 0.000 1.460 80 G CA -0.446 44.586 45.100 -0.113 0.000 0.791 80 G HN 0.366 nan 8.290 nan 0.000 0.505 81 T N -0.114 114.400 114.554 -0.065 0.000 2.861 81 T HA 0.610 4.960 4.350 -0.000 0.000 0.287 81 T C -0.846 173.811 174.700 -0.072 0.000 1.003 81 T CA -0.341 61.726 62.100 -0.054 0.000 0.977 81 T CB 1.783 70.639 68.868 -0.020 0.000 0.996 81 T HN 0.662 nan 8.240 nan 0.000 0.448 82 V N 5.124 125.023 119.914 -0.025 0.000 2.398 82 V HA 0.454 4.574 4.120 -0.000 0.000 0.282 82 V C -0.324 175.879 176.094 0.182 0.000 1.014 82 V CA -0.723 61.583 62.300 0.010 0.000 0.838 82 V CB 0.958 32.749 31.823 -0.052 0.000 1.018 82 V HN 0.784 nan 8.190 nan 0.000 0.432 83 I N 3.807 124.443 120.570 0.110 0.000 2.385 83 I HA 0.477 4.647 4.170 -0.000 0.000 0.294 83 I C 0.715 176.904 176.117 0.120 0.000 0.988 83 I CA -0.575 60.785 61.300 0.101 0.000 1.265 83 I CB 1.315 39.316 38.000 0.002 0.000 1.388 83 I HN 0.552 nan 8.210 nan 0.000 0.480 84 R N 3.925 124.331 120.500 -0.157 0.000 2.489 84 R HA 0.358 4.698 4.340 -0.000 0.000 0.287 84 R C 0.145 176.361 176.300 -0.140 0.000 1.053 84 R CA 0.110 55.959 56.100 -0.419 0.000 1.036 84 R CB 0.685 30.416 30.300 -0.947 0.000 0.966 84 R HN 0.880 nan 8.270 nan 0.000 0.432 85 G N 1.333 110.117 108.800 -0.026 0.000 2.990 85 G HA2 0.319 4.279 3.960 -0.000 0.000 0.208 85 G HA3 0.319 4.279 3.960 -0.000 0.000 0.208 85 G C 0.559 175.456 174.900 -0.005 0.000 1.334 85 G CA -0.298 44.808 45.100 0.009 0.000 1.024 85 G HN 0.677 nan 8.290 nan 0.000 0.574 86 G N -1.140 107.670 108.800 0.016 0.000 2.484 86 G HA2 0.258 4.218 3.960 -0.000 0.000 0.218 86 G HA3 0.258 4.218 3.960 -0.000 0.000 0.218 86 G C 0.970 175.888 174.900 0.030 0.000 1.130 86 G CA 1.730 46.836 45.100 0.011 0.000 0.784 86 G HN 0.966 nan 8.290 nan 0.000 0.543 87 T N -3.802 110.791 114.554 0.065 0.000 2.938 87 T HA 0.631 4.981 4.350 -0.000 0.000 0.285 87 T C 0.990 175.769 174.700 0.132 0.000 1.028 87 T CA 0.061 62.218 62.100 0.096 0.000 1.005 87 T CB 1.956 70.893 68.868 0.116 0.000 1.157 87 T HN 0.203 nan 8.240 nan 0.000 0.550 88 A N -0.487 122.418 122.820 0.142 0.000 2.291 88 A HA 0.100 4.420 4.320 -0.000 0.000 0.220 88 A C 1.777 179.447 177.584 0.142 0.000 1.262 88 A CA 0.207 52.307 52.037 0.106 0.000 0.867 88 A CB -1.452 17.579 19.000 0.053 0.000 0.888 88 A HN 1.044 nan 8.150 nan 0.000 0.487 89 H N -0.768 118.396 119.070 0.156 0.000 2.352 89 H HA -0.224 4.332 4.556 -0.000 0.000 0.299 89 H C 1.743 177.146 175.328 0.125 0.000 1.097 89 H CA 2.138 58.293 56.048 0.179 0.000 1.311 89 H CB -0.229 29.614 29.762 0.134 0.000 1.377 89 H HN 0.614 nan 8.280 nan 0.000 0.504 90 F N 1.971 121.925 119.950 0.006 0.000 2.115 90 F HA -0.273 4.254 4.527 -0.000 0.000 0.300 90 F C 2.429 178.138 175.800 -0.153 0.000 1.092 90 F CA 2.196 60.154 58.000 -0.070 0.000 1.245 90 F CB -0.323 38.658 39.000 -0.033 0.000 0.995 90 F HN 0.161 nan 8.300 nan 0.000 0.481 91 E N -0.461 119.615 120.200 -0.207 0.000 2.058 91 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 91 E C 1.973 178.271 176.600 -0.504 0.000 0.997 91 E CA 2.189 58.317 56.400 -0.454 0.000 0.801 91 E CB -0.533 28.814 29.700 -0.589 0.000 0.746 91 E HN 0.634 nan 8.360 nan 0.000 0.450 92 Y N -1.110 119.081 120.300 -0.182 0.000 2.365 92 Y HA -0.022 4.528 4.550 -0.000 0.000 0.293 92 Y C 2.114 177.911 175.900 -0.173 0.000 1.119 92 Y CA 0.408 58.414 58.100 -0.156 0.000 1.203 92 Y CB -0.476 37.896 38.460 -0.147 0.000 1.026 92 Y HN -0.070 nan 8.280 nan 0.000 0.549 93 V N 0.036 119.835 119.914 -0.191 0.000 2.229 93 V HA -0.298 3.822 4.120 -0.000 0.000 0.243 93 V C 2.569 178.626 176.094 -0.062 0.000 1.042 93 V CA 1.947 64.174 62.300 -0.121 0.000 1.000 93 V CB -1.405 30.271 31.823 -0.244 0.000 0.637 93 V HN 0.394 nan 8.190 nan 0.000 0.446 94 A N 0.335 122.997 122.820 -0.264 0.000 1.978 94 A HA -0.107 4.213 4.320 -0.000 0.000 0.220 94 A C 2.303 179.827 177.584 -0.100 0.000 1.170 94 A CA 2.086 53.989 52.037 -0.224 0.000 0.636 94 A CB -1.168 17.523 19.000 -0.514 0.000 0.810 94 A HN 0.572 nan 8.150 nan 0.000 0.448 95 G N -0.567 108.162 108.800 -0.118 0.000 2.454 95 G HA2 0.094 4.054 3.960 -0.000 0.000 0.214 95 G HA3 0.094 4.054 3.960 -0.000 0.000 0.214 95 G C 1.535 176.453 174.900 0.030 0.000 1.217 95 G CA 0.960 46.035 45.100 -0.042 0.000 0.799 95 G HN 0.751 nan 8.290 nan 0.000 0.538 96 G N 0.571 109.433 108.800 0.104 0.000 2.564 96 G HA2 0.135 4.095 3.960 -0.000 0.000 0.216 96 G HA3 0.135 4.095 3.960 -0.000 0.000 0.216 96 G C 1.626 176.555 174.900 0.048 0.000 1.124 96 G CA 1.535 46.713 45.100 0.129 0.000 0.764 96 G HN 0.696 nan 8.290 nan 0.000 0.550 97 A N 0.167 123.030 122.820 0.071 0.000 1.920 97 A HA 0.258 4.578 4.320 -0.000 0.000 0.209 97 A C 2.519 180.194 177.584 0.151 0.000 1.229 97 A CA 1.542 53.624 52.037 0.074 0.000 0.671 97 A CB -0.643 18.412 19.000 0.091 0.000 0.886 97 A HN 0.368 nan 8.150 nan 0.000 0.461 98 S N 0.590 116.388 115.700 0.163 0.000 2.359 98 S HA -0.225 4.245 4.470 -0.000 0.000 0.224 98 S C 1.751 176.321 174.600 -0.049 0.000 1.035 98 S CA 2.076 60.298 58.200 0.035 0.000 1.018 98 S CB -0.629 62.437 63.200 -0.224 0.000 0.876 98 S HN 0.697 nan 8.310 nan 0.000 0.448 99 N N 0.365 119.043 118.700 -0.036 0.000 2.171 99 N HA 0.084 4.824 4.740 -0.000 0.000 0.184 99 N C 2.057 177.553 175.510 -0.023 0.000 1.021 99 N CA 0.757 53.783 53.050 -0.039 0.000 0.854 99 N CB -0.613 37.858 38.487 -0.026 0.000 0.994 99 N HN 0.487 nan 8.380 nan 0.000 0.426 100 G N 1.770 110.560 108.800 -0.018 0.000 2.553 100 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 100 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 100 G C 1.430 176.321 174.900 -0.016 0.000 1.195 100 G CA 0.723 45.803 45.100 -0.034 0.000 0.779 100 G HN 0.132 nan 8.290 nan 0.000 0.577 101 L N 0.681 121.914 121.223 0.016 0.000 2.012 101 L HA -0.103 4.237 4.340 -0.000 0.000 0.210 101 L C 3.465 180.349 176.870 0.024 0.000 1.073 101 L CA 1.153 56.017 54.840 0.039 0.000 0.748 101 L CB -0.463 41.671 42.059 0.125 0.000 0.891 101 L HN 0.334 nan 8.230 nan 0.000 0.431 102 A N -1.085 121.737 122.820 0.004 0.000 1.933 102 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 102 A C 2.532 180.105 177.584 -0.018 0.000 1.175 102 A CA 2.095 54.118 52.037 -0.022 0.000 0.628 102 A CB -0.674 18.286 19.000 -0.066 0.000 0.814 102 A HN 0.387 nan 8.150 nan 0.000 0.444 103 S N -0.641 115.048 115.700 -0.019 0.000 2.343 103 S HA -0.140 4.330 4.470 -0.000 0.000 0.219 103 S C 1.944 176.538 174.600 -0.011 0.000 1.033 103 S CA 1.611 59.801 58.200 -0.016 0.000 1.014 103 S CB -0.616 62.574 63.200 -0.018 0.000 0.915 103 S HN 0.321 nan 8.310 nan 0.000 0.435 104 V N 2.502 122.410 119.914 -0.010 0.000 2.250 104 V HA -0.308 3.812 4.120 -0.000 0.000 0.253 104 V C 2.849 178.942 176.094 -0.001 0.000 1.065 104 V CA 2.227 64.523 62.300 -0.006 0.000 1.039 104 V CB -1.493 30.325 31.823 -0.008 0.000 0.647 104 V HN 0.650 nan 8.190 nan 0.000 0.446 105 A N -0.877 121.943 122.820 0.001 0.000 1.883 105 A HA -0.346 3.974 4.320 -0.000 0.000 0.217 105 A C 2.272 179.856 177.584 0.000 0.000 1.186 105 A CA 2.341 54.380 52.037 0.004 0.000 0.624 105 A CB -0.637 18.367 19.000 0.006 0.000 0.822 105 A HN 0.674 nan 8.150 nan 0.000 0.444 106 Q N -0.732 119.065 119.800 -0.004 0.000 2.170 106 Q HA -0.223 4.117 4.340 -0.000 0.000 0.203 106 Q C 1.015 177.013 176.000 -0.004 0.000 0.976 106 Q CA 1.874 57.673 55.803 -0.006 0.000 0.858 106 Q CB -0.120 28.612 28.738 -0.010 0.000 0.907 106 Q HN 0.627 nan 8.270 nan 0.000 0.433 107 D N -0.216 120.182 120.400 -0.003 0.000 2.162 107 D HA -0.089 4.551 4.640 -0.000 0.000 0.205 107 D C 2.003 178.304 176.300 0.002 0.000 0.964 107 D CA 1.520 55.519 54.000 -0.001 0.000 0.847 107 D CB -0.233 40.566 40.800 -0.002 0.000 0.988 107 D HN 0.339 nan 8.370 nan 0.000 0.480 108 S N -0.554 115.148 115.700 0.004 0.000 2.527 108 S HA 0.171 4.641 4.470 -0.000 0.000 0.222 108 S C 1.904 176.510 174.600 0.009 0.000 0.985 108 S CA 0.996 59.202 58.200 0.009 0.000 0.921 108 S CB 0.008 63.216 63.200 0.014 0.000 0.772 108 S HN 0.320 nan 8.310 nan 0.000 0.529 109 G N 0.503 109.307 108.800 0.007 0.000 2.196 109 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.268 109 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.268 109 G C 0.149 175.055 174.900 0.010 0.000 0.975 109 G CA 0.394 45.498 45.100 0.006 0.000 0.648 109 G HN 0.796 nan 8.290 nan 0.000 0.538 110 V N 2.138 122.061 119.914 0.015 0.000 2.583 110 V HA 0.401 4.521 4.120 -0.000 0.000 0.287 110 V C -1.462 174.641 176.094 0.016 0.000 1.051 110 V CA -1.377 60.936 62.300 0.021 0.000 1.010 110 V CB 1.288 33.130 31.823 0.032 0.000 0.988 110 V HN 0.115 nan 8.190 nan 0.000 0.478 111 P HA 0.190 nan 4.420 nan 0.000 0.267 111 P C -0.830 176.476 177.300 0.010 0.000 1.205 111 P CA 0.069 63.176 63.100 0.012 0.000 0.765 111 P CB 0.558 32.265 31.700 0.011 0.000 0.828 112 V N 3.028 122.950 119.914 0.014 0.000 2.487 112 V HA 0.605 4.725 4.120 -0.000 0.000 0.298 112 V C 0.217 176.333 176.094 0.037 0.000 1.028 112 V CA -0.927 61.383 62.300 0.016 0.000 0.860 112 V CB 1.573 33.408 31.823 0.021 0.000 0.991 112 V HN 0.602 nan 8.190 nan 0.000 0.427 113 A N 4.394 127.227 122.820 0.022 0.000 2.289 113 A HA 0.666 4.986 4.320 -0.000 0.000 0.298 113 A C -0.679 176.946 177.584 0.068 0.000 1.208 113 A CA -0.290 51.771 52.037 0.040 0.000 0.845 113 A CB 0.126 19.126 19.000 -0.000 0.000 1.125 113 A HN 0.794 nan 8.150 nan 0.000 0.517 114 F N 3.746 123.674 119.950 -0.036 0.000 2.567 114 F HA 0.469 4.996 4.527 -0.000 0.000 0.352 114 F C 1.074 176.854 175.800 -0.034 0.000 1.229 114 F CA -0.307 57.671 58.000 -0.037 0.000 1.228 114 F CB 0.326 39.307 39.000 -0.032 0.000 1.568 114 F HN 0.514 nan 8.300 nan 0.000 0.634 115 G N 5.014 113.623 108.800 -0.317 0.000 4.178 115 G HA2 0.425 4.385 3.960 -0.000 0.000 0.287 115 G HA3 0.425 4.385 3.960 -0.000 0.000 0.287 115 G C -1.032 173.611 174.900 -0.429 0.000 1.293 115 G CA -0.269 44.663 45.100 -0.280 0.000 1.393 115 G HN 0.342 nan 8.290 nan 0.000 0.623 116 V N 1.623 121.056 119.914 -0.802 0.000 2.357 116 V HA 0.361 4.481 4.120 -0.000 0.000 0.284 116 V C 0.384 176.283 176.094 -0.324 0.000 1.018 116 V CA -0.962 60.950 62.300 -0.647 0.000 0.841 116 V CB 1.457 32.722 31.823 -0.929 0.000 0.991 116 V HN 0.268 nan 8.190 nan 0.000 0.437 117 L N 4.794 125.929 121.223 -0.148 0.000 2.416 117 L HA 0.404 4.744 4.340 -0.000 0.000 0.272 117 L C 0.505 177.393 176.870 0.029 0.000 1.161 117 L CA 0.222 55.045 54.840 -0.028 0.000 0.845 117 L CB 1.060 43.112 42.059 -0.011 0.000 1.119 117 L HN 0.827 nan 8.230 nan 0.000 0.464 118 T N -1.424 113.195 114.554 0.109 0.000 3.226 118 T HA 0.345 4.695 4.350 -0.000 0.000 0.378 118 T C -0.029 174.821 174.700 0.250 0.000 1.380 118 T CA -0.833 61.397 62.100 0.218 0.000 1.396 118 T CB 0.604 69.600 68.868 0.213 0.000 1.044 118 T HN 0.666 nan 8.240 nan 0.000 0.586 119 T N -0.840 113.826 114.554 0.187 0.000 2.922 119 T HA 0.571 4.921 4.350 -0.000 0.000 0.281 119 T C 0.578 175.248 174.700 -0.049 0.000 1.005 119 T CA -0.833 61.306 62.100 0.066 0.000 0.982 119 T CB 1.843 70.732 68.868 0.035 0.000 1.158 119 T HN 0.132 nan 8.240 nan 0.000 0.566 120 E N 0.283 120.427 120.200 -0.094 0.000 2.307 120 E HA 0.172 4.522 4.350 -0.000 0.000 0.195 120 E C 0.853 177.384 176.600 -0.115 0.000 0.975 120 E CA 0.389 56.688 56.400 -0.169 0.000 0.878 120 E CB 0.333 29.953 29.700 -0.133 0.000 0.845 120 E HN 0.770 nan 8.360 nan 0.000 0.488 121 S N -0.714 114.949 115.700 -0.063 0.000 2.618 121 S HA 0.384 4.854 4.470 -0.000 0.000 0.277 121 S C 0.747 175.333 174.600 -0.023 0.000 1.138 121 S CA -0.703 57.470 58.200 -0.044 0.000 0.844 121 S CB 1.008 64.186 63.200 -0.036 0.000 1.127 121 S HN -0.147 nan 8.310 nan 0.000 0.474 122 I N 1.157 121.714 120.570 -0.022 0.000 2.286 122 I HA -0.055 4.115 4.170 -0.000 0.000 0.248 122 I C 2.645 178.765 176.117 0.004 0.000 1.115 122 I CA 1.710 63.002 61.300 -0.012 0.000 1.392 122 I CB -0.858 37.121 38.000 -0.036 0.000 1.065 122 I HN 0.951 nan 8.210 nan 0.000 0.418 123 E N 1.243 121.441 120.200 -0.003 0.000 2.065 123 E HA -0.299 4.051 4.350 -0.000 0.000 0.201 123 E C 2.154 178.763 176.600 0.015 0.000 1.016 123 E CA 1.953 58.357 56.400 0.006 0.000 0.818 123 E CB -0.310 29.389 29.700 -0.002 0.000 0.749 123 E HN 0.573 nan 8.360 nan 0.000 0.453 124 Q N -0.435 119.370 119.800 0.008 0.000 2.119 124 Q HA -0.094 4.246 4.340 -0.000 0.000 0.201 124 Q C 2.269 178.283 176.000 0.024 0.000 0.972 124 Q CA 1.344 57.154 55.803 0.013 0.000 0.847 124 Q CB -0.250 28.492 28.738 0.006 0.000 0.903 124 Q HN 0.448 nan 8.270 nan 0.000 0.433 125 A N 1.360 124.197 122.820 0.028 0.000 1.883 125 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 125 A C 2.024 179.638 177.584 0.050 0.000 1.186 125 A CA 1.278 53.339 52.037 0.039 0.000 0.624 125 A CB -0.645 18.381 19.000 0.044 0.000 0.822 125 A HN 0.294 nan 8.150 nan 0.000 0.444 126 I N 0.022 120.630 120.570 0.064 0.000 2.264 126 I HA -0.255 3.915 4.170 -0.000 0.000 0.248 126 I C 2.198 178.345 176.117 0.049 0.000 1.111 126 I CA 1.707 63.054 61.300 0.078 0.000 1.382 126 I CB -1.653 36.402 38.000 0.092 0.000 1.060 126 I HN 0.479 nan 8.210 nan 0.000 0.418 127 E N 0.720 120.942 120.200 0.036 0.000 2.153 127 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 127 E C 2.017 178.630 176.600 0.021 0.000 0.988 127 E CA 0.851 57.266 56.400 0.026 0.000 0.811 127 E CB -0.001 29.712 29.700 0.020 0.000 0.746 127 E HN 0.488 nan 8.360 nan 0.000 0.466 128 R N -0.505 120.008 120.500 0.022 0.000 2.362 128 R HA 0.218 4.558 4.340 -0.000 0.000 0.227 128 R C 0.846 177.151 176.300 0.010 0.000 0.905 128 R CA 0.251 56.360 56.100 0.016 0.000 1.067 128 R CB 0.810 31.120 30.300 0.017 0.000 1.078 128 R HN -0.073 nan 8.270 nan 0.000 0.516 129 A N 0.629 123.459 122.820 0.016 0.000 2.684 129 A HA 0.451 4.771 4.320 -0.000 0.000 0.288 129 A C 0.737 178.322 177.584 0.002 0.000 1.337 129 A CA 0.193 52.234 52.037 0.008 0.000 0.946 129 A CB 0.038 19.051 19.000 0.022 0.000 1.093 129 A HN 0.298 nan 8.150 nan 0.000 0.543 130 G N -0.647 108.154 108.800 0.002 0.000 2.245 130 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.130 130 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.130 130 G C 0.240 175.142 174.900 0.004 0.000 1.040 130 G CA 0.569 45.669 45.100 -0.001 0.000 0.713 130 G HN 1.381 nan 8.290 nan 0.000 0.488 131 T N -3.213 111.347 114.554 0.009 0.000 2.442 131 T HA 0.512 4.861 4.350 -0.000 0.000 0.196 131 T C 1.575 176.281 174.700 0.010 0.000 0.744 131 T CA 0.661 62.768 62.100 0.012 0.000 1.320 131 T CB 0.397 69.276 68.868 0.018 0.000 1.899 131 T HN 0.062 nan 8.240 nan 0.000 0.464 132 K N 1.401 121.808 120.400 0.012 0.000 2.077 132 K HA -0.051 4.269 4.320 -0.000 0.000 0.213 132 K C 1.856 178.462 176.600 0.009 0.000 1.051 132 K CA 1.798 58.091 56.287 0.010 0.000 0.929 132 K CB -0.607 31.900 32.500 0.011 0.000 0.715 132 K HN 0.597 nan 8.250 nan 0.000 0.451 133 A N 1.080 123.906 122.820 0.011 0.000 2.640 133 A HA 0.415 4.735 4.320 -0.000 0.000 0.282 133 A C 0.702 178.291 177.584 0.009 0.000 1.357 133 A CA 0.348 52.392 52.037 0.010 0.000 0.946 133 A CB -0.690 18.318 19.000 0.013 0.000 1.065 133 A HN 0.439 nan 8.150 nan 0.000 0.541 134 G N 0.357 109.161 108.800 0.006 0.000 2.562 134 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.250 134 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.250 134 G C -0.252 174.648 174.900 0.001 0.000 1.269 134 G CA 0.025 45.127 45.100 0.003 0.000 0.919 134 G HN 0.805 nan 8.290 nan 0.000 0.574 135 N N 0.428 119.126 118.700 -0.004 0.000 2.617 135 N HA 0.274 5.014 4.740 -0.000 0.000 0.263 135 N C 1.099 176.600 175.510 -0.015 0.000 1.074 135 N CA -0.501 52.543 53.050 -0.010 0.000 0.841 135 N CB 1.200 39.679 38.487 -0.014 0.000 1.221 135 N HN 0.559 nan 8.380 nan 0.000 0.529 136 K N 1.141 121.531 120.400 -0.017 0.000 2.281 136 K HA -0.085 4.235 4.320 -0.000 0.000 0.203 136 K C 1.480 178.056 176.600 -0.041 0.000 1.046 136 K CA 1.094 57.367 56.287 -0.023 0.000 0.938 136 K CB 0.094 32.578 32.500 -0.027 0.000 0.737 136 K HN 0.612 nan 8.250 nan 0.000 0.458 137 G N 1.154 109.925 108.800 -0.047 0.000 2.484 137 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.215 137 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.215 137 G C 1.603 176.474 174.900 -0.049 0.000 1.219 137 G CA 1.036 46.100 45.100 -0.060 0.000 0.791 137 G HN 0.359 nan 8.290 nan 0.000 0.550 138 A N 0.472 123.271 122.820 -0.036 0.000 1.978 138 A HA -0.054 4.266 4.320 -0.000 0.000 0.220 138 A C 2.172 179.743 177.584 -0.022 0.000 1.170 138 A CA 2.116 54.136 52.037 -0.028 0.000 0.636 138 A CB -0.426 18.562 19.000 -0.020 0.000 0.810 138 A HN 0.556 nan 8.150 nan 0.000 0.448 139 E N -0.157 120.032 120.200 -0.018 0.000 2.072 139 E HA -0.055 4.295 4.350 -0.000 0.000 0.190 139 E C 2.081 178.675 176.600 -0.009 0.000 0.982 139 E CA 0.883 57.277 56.400 -0.009 0.000 0.803 139 E CB -0.238 29.460 29.700 -0.003 0.000 0.755 139 E HN 0.520 nan 8.360 nan 0.000 0.453 140 A N 1.278 124.086 122.820 -0.020 0.000 1.930 140 A HA -0.015 4.305 4.320 -0.000 0.000 0.217 140 A C 2.393 179.962 177.584 -0.025 0.000 1.175 140 A CA 1.531 53.556 52.037 -0.021 0.000 0.627 140 A CB -0.671 18.300 19.000 -0.048 0.000 0.815 140 A HN 0.407 nan 8.150 nan 0.000 0.443 141 A N -0.469 122.331 122.820 -0.035 0.000 1.883 141 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 141 A C 2.017 179.589 177.584 -0.019 0.000 1.186 141 A CA 1.800 53.817 52.037 -0.033 0.000 0.624 141 A CB -0.554 18.424 19.000 -0.038 0.000 0.822 141 A HN 0.393 nan 8.150 nan 0.000 0.444 142 L N 0.377 121.592 121.223 -0.014 0.000 2.056 142 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 142 L C 2.971 179.840 176.870 -0.003 0.000 1.078 142 L CA 2.535 57.371 54.840 -0.007 0.000 0.749 142 L CB -1.315 40.740 42.059 -0.005 0.000 0.901 142 L HN 0.666 nan 8.230 nan 0.000 0.433 143 T N -3.720 110.834 114.554 -0.000 0.000 2.962 143 T HA -0.094 4.256 4.350 -0.000 0.000 0.270 143 T C 1.889 176.592 174.700 0.005 0.000 1.088 143 T CA 0.903 63.006 62.100 0.005 0.000 1.127 143 T CB -0.426 68.450 68.868 0.014 0.000 0.883 143 T HN 0.233 nan 8.240 nan 0.000 0.493 144 A N 2.245 125.064 122.820 -0.001 0.000 1.832 144 A HA 0.150 4.470 4.320 -0.000 0.000 0.214 144 A C 2.405 179.989 177.584 0.001 0.000 1.200 144 A CA 1.429 53.464 52.037 -0.002 0.000 0.610 144 A CB -1.018 17.974 19.000 -0.013 0.000 0.842 144 A HN 0.506 nan 8.150 nan 0.000 0.444 145 L N -0.760 120.462 121.223 -0.001 0.000 1.963 145 L HA -0.296 4.044 4.340 -0.000 0.000 0.220 145 L C 2.723 179.595 176.870 0.003 0.000 1.076 145 L CA 2.223 57.064 54.840 0.002 0.000 0.772 145 L CB -0.820 41.238 42.059 -0.000 0.000 0.892 145 L HN 0.620 nan 8.230 nan 0.000 0.435 146 E N -0.272 119.929 120.200 0.002 0.000 2.114 146 E HA -0.291 4.059 4.350 -0.000 0.000 0.199 146 E C 2.340 178.943 176.600 0.004 0.000 1.008 146 E CA 1.560 57.962 56.400 0.003 0.000 0.810 146 E CB 0.037 29.739 29.700 0.003 0.000 0.739 146 E HN 0.301 nan 8.360 nan 0.000 0.456 147 M N 0.288 119.891 119.600 0.005 0.000 2.117 147 M HA -0.142 4.338 4.480 -0.000 0.000 0.262 147 M C 2.323 178.627 176.300 0.006 0.000 1.065 147 M CA 1.181 56.484 55.300 0.006 0.000 1.114 147 M CB -0.774 31.830 32.600 0.007 0.000 1.361 147 M HN 0.253 nan 8.290 nan 0.000 0.408 148 I N 0.689 121.264 120.570 0.007 0.000 2.113 148 I HA -0.396 3.774 4.170 -0.000 0.000 0.242 148 I C 1.982 178.104 176.117 0.007 0.000 1.064 148 I CA 1.460 62.765 61.300 0.009 0.000 1.320 148 I CB -0.674 37.332 38.000 0.011 0.000 1.028 148 I HN 0.327 nan 8.210 nan 0.000 0.406 149 N N 0.414 119.117 118.700 0.005 0.000 2.142 149 N HA -0.117 4.623 4.740 -0.000 0.000 0.186 149 N C 1.858 177.370 175.510 0.003 0.000 1.023 149 N CA 1.063 54.115 53.050 0.004 0.000 0.852 149 N CB -0.691 37.798 38.487 0.003 0.000 0.998 149 N HN 0.156 nan 8.380 nan 0.000 0.424 150 V N 1.520 121.436 119.914 0.003 0.000 2.324 150 V HA -0.209 3.911 4.120 -0.000 0.000 0.250 150 V C 2.328 178.423 176.094 0.002 0.000 1.060 150 V CA 1.358 63.659 62.300 0.002 0.000 1.042 150 V CB -0.552 31.273 31.823 0.002 0.000 0.650 150 V HN 0.248 nan 8.190 nan 0.000 0.450 151 L N -0.416 120.809 121.223 0.003 0.000 1.988 151 L HA -0.182 4.158 4.340 -0.000 0.000 0.207 151 L C 2.605 179.477 176.870 0.003 0.000 1.071 151 L CA 2.018 56.860 54.840 0.003 0.000 0.744 151 L CB -0.679 41.383 42.059 0.005 0.000 0.893 151 L HN 0.268 nan 8.230 nan 0.000 0.433 152 K N 0.683 121.085 120.400 0.003 0.000 2.189 152 K HA -0.231 4.089 4.320 -0.000 0.000 0.207 152 K C 1.419 178.020 176.600 0.002 0.000 1.046 152 K CA 1.555 57.843 56.287 0.003 0.000 0.928 152 K CB -0.131 32.370 32.500 0.003 0.000 0.720 152 K HN 0.322 nan 8.250 nan 0.000 0.458 153 A N 1.140 123.961 122.820 0.002 0.000 2.324 153 A HA 0.233 4.553 4.320 -0.000 0.000 0.240 153 A C 0.132 177.717 177.584 0.000 0.000 1.347 153 A CA 0.038 52.076 52.037 0.001 0.000 1.036 153 A CB -0.826 18.174 19.000 0.001 0.000 0.917 153 A HN 0.390 nan 8.150 nan 0.000 0.519 154 I N 0.000 120.570 120.570 0.000 0.000 2.984 154 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 154 I CA 0.000 61.300 61.300 0.000 0.000 1.566 154 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 154 I HN 0.000 nan 8.210 nan 0.000 0.494