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_s 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 32.600 32.600 -0.001 0.000 1.302 2 N N 5.030 123.730 118.700 -0.001 0.000 2.509 2 N HA 0.810 5.550 4.740 -0.000 0.000 0.287 2 N C -1.322 174.188 175.510 -0.001 0.000 1.121 2 N CA -0.676 52.374 53.050 -0.001 0.000 0.977 2 N CB 1.570 40.056 38.487 -0.001 0.000 1.167 2 N HN 0.633 nan 8.380 nan 0.000 0.476 3 I N 0.995 121.565 120.570 -0.000 0.000 2.730 3 I HA 0.353 4.523 4.170 -0.000 0.000 0.298 3 I C -0.722 175.395 176.117 -0.000 0.000 1.089 3 I CA -0.979 60.321 61.300 -0.000 0.000 1.041 3 I CB 2.203 40.203 38.000 -0.000 0.000 1.235 3 I HN 0.516 nan 8.210 nan 0.000 0.423 4 I N 5.380 125.950 120.570 -0.000 0.000 2.382 4 I HA 0.342 4.512 4.170 -0.000 0.000 0.285 4 I C -0.607 175.510 176.117 0.000 0.000 1.007 4 I CA -0.668 60.632 61.300 0.000 0.000 1.142 4 I CB 1.072 39.072 38.000 0.000 0.000 1.289 4 I HN 0.373 nan 8.210 nan 0.000 0.453 5 K N 5.669 126.069 120.400 0.001 0.000 2.358 5 K HA 0.752 5.072 4.320 -0.000 0.000 0.260 5 K C -0.494 176.107 176.600 0.001 0.000 0.956 5 K CA -0.518 55.769 56.287 0.001 0.000 0.834 5 K CB 2.814 35.315 32.500 0.001 0.000 1.102 5 K HN 0.627 nan 8.250 nan 0.000 0.431 6 A N 2.837 125.658 122.820 0.001 0.000 2.256 6 A HA 0.355 4.675 4.320 -0.000 0.000 0.318 6 A C -0.349 177.236 177.584 0.002 0.000 1.103 6 A CA -0.680 51.358 52.037 0.002 0.000 0.860 6 A CB 0.661 19.662 19.000 0.002 0.000 1.182 6 A HN 0.874 nan 8.150 nan 0.000 0.501 7 N N -0.768 117.933 118.700 0.002 0.000 2.432 7 N HA 0.369 5.109 4.740 -0.000 0.000 0.292 7 N C 0.641 176.152 175.510 0.002 0.000 1.193 7 N CA -0.066 52.985 53.050 0.002 0.000 0.878 7 N CB 1.957 40.444 38.487 0.002 0.000 1.252 7 N HN 0.475 nan 8.380 nan 0.000 0.520 8 V N -0.816 119.098 119.914 0.002 0.000 3.235 8 V HA 0.359 4.479 4.120 -0.000 0.000 0.259 8 V C 0.916 177.010 176.094 0.001 0.000 1.133 8 V CA 0.200 62.501 62.300 0.001 0.000 1.128 8 V CB -0.770 31.053 31.823 0.000 0.000 0.757 8 V HN 0.589 nan 8.190 nan 0.000 0.469 9 A N 0.702 123.523 122.820 0.002 0.000 2.450 9 A HA 0.775 5.095 4.320 -0.000 0.000 0.255 9 A C 0.417 178.003 177.584 0.003 0.000 1.096 9 A CA 0.486 52.524 52.037 0.002 0.000 0.778 9 A CB 0.032 19.033 19.000 0.002 0.000 1.031 9 A HN 1.744 nan 8.150 nan 0.000 0.494 10 A N 4.587 127.409 122.820 0.004 0.000 2.913 10 A HA 0.571 4.891 4.320 -0.000 0.000 0.284 10 A C -2.118 175.470 177.584 0.007 0.000 1.273 10 A CA -0.457 51.583 52.037 0.005 0.000 0.899 10 A CB 0.562 19.566 19.000 0.007 0.000 1.444 10 A HN 0.511 nan 8.150 nan 0.000 0.586 11 P HA -0.040 nan 4.420 nan 0.000 0.220 11 P C 0.273 177.578 177.300 0.008 0.000 1.152 11 P CA 1.107 64.211 63.100 0.006 0.000 0.812 11 P CB 0.264 31.966 31.700 0.005 0.000 0.792 12 D N 0.002 120.406 120.400 0.006 0.000 2.338 12 D HA 0.171 4.811 4.640 -0.000 0.000 0.239 12 D C 0.819 177.124 176.300 0.008 0.000 1.095 12 D CA 0.225 54.228 54.000 0.005 0.000 0.888 12 D CB -0.156 40.645 40.800 0.002 0.000 0.899 12 D HN 0.165 nan 8.370 nan 0.000 0.525 13 A N 0.299 123.128 122.820 0.014 0.000 2.302 13 A HA 0.721 5.041 4.320 -0.000 0.000 0.285 13 A C 0.595 178.200 177.584 0.036 0.000 1.105 13 A CA -0.495 51.556 52.037 0.023 0.000 0.816 13 A CB 0.587 19.601 19.000 0.024 0.000 1.067 13 A HN 0.197 nan 8.150 nan 0.000 0.489 14 R N 0.978 121.511 120.500 0.055 0.000 2.360 14 R HA 0.632 4.972 4.340 -0.000 0.000 0.318 14 R C -1.232 175.187 176.300 0.198 0.000 0.950 14 R CA -0.424 55.739 56.100 0.105 0.000 0.837 14 R CB 0.748 31.083 30.300 0.057 0.000 1.165 14 R HN 0.938 nan 8.270 nan 0.000 0.458 15 V N 1.222 121.234 119.914 0.164 0.000 2.628 15 V HA 0.870 4.990 4.120 -0.000 0.000 0.306 15 V C 0.174 176.246 176.094 -0.038 0.000 1.045 15 V CA -0.974 61.376 62.300 0.083 0.000 0.905 15 V CB 1.936 33.768 31.823 0.015 0.000 0.997 15 V HN 1.107 nan 8.190 nan 0.000 0.436 16 A N 5.434 128.104 122.820 -0.250 0.000 2.318 16 A HA 0.868 5.188 4.320 -0.000 0.000 0.324 16 A C -0.736 176.672 177.584 -0.293 0.000 1.170 16 A CA -0.494 51.254 52.037 -0.482 0.000 0.810 16 A CB 0.568 18.941 19.000 -1.045 0.000 1.198 16 A HN 0.761 nan 8.150 nan 0.000 0.484 17 I N 2.480 122.894 120.570 -0.259 0.000 2.354 17 I HA 0.339 4.509 4.170 -0.000 0.000 0.292 17 I C 0.224 176.176 176.117 -0.276 0.000 0.989 17 I CA -0.324 60.833 61.300 -0.238 0.000 1.188 17 I CB 2.166 40.030 38.000 -0.226 0.000 1.342 17 I HN 0.714 nan 8.210 nan 0.000 0.457 18 T N 5.050 119.455 114.554 -0.249 0.000 2.758 18 T HA 0.658 5.008 4.350 -0.000 0.000 0.285 18 T C -0.370 174.164 174.700 -0.277 0.000 0.981 18 T CA -0.576 61.379 62.100 -0.242 0.000 0.965 18 T CB 1.237 70.006 68.868 -0.166 0.000 0.927 18 T HN 0.298 nan 8.240 nan 0.000 0.448 19 I N 2.329 122.670 120.570 -0.382 0.000 2.569 19 I HA 0.567 4.737 4.170 -0.000 0.000 0.296 19 I C 0.335 176.355 176.117 -0.161 0.000 1.028 19 I CA -1.389 59.674 61.300 -0.396 0.000 1.082 19 I CB 1.989 39.480 38.000 -0.848 0.000 1.264 19 I HN 0.870 nan 8.210 nan 0.000 0.429 20 A N 6.106 128.911 122.820 -0.024 0.000 2.366 20 A HA 0.320 4.640 4.320 -0.000 0.000 0.272 20 A C 1.190 178.963 177.584 0.314 0.000 1.135 20 A CA -0.517 51.608 52.037 0.147 0.000 0.804 20 A CB 0.325 19.398 19.000 0.123 0.000 1.064 20 A HN 0.925 nan 8.150 nan 0.000 0.499 21 R N 2.474 123.233 120.500 0.431 0.000 2.153 21 R HA 0.014 4.354 4.340 -0.000 0.000 0.218 21 R C 0.090 176.612 176.300 0.370 0.000 1.072 21 R CA 0.177 56.551 56.100 0.457 0.000 0.990 21 R CB -0.183 30.289 30.300 0.286 0.000 0.889 21 R HN 0.461 nan 8.270 nan 0.000 0.452 22 F N 3.856 123.900 119.950 0.157 0.000 2.602 22 F HA 0.025 4.552 4.527 0.000 0.000 0.385 22 F C 0.123 176.003 175.800 0.132 0.000 1.063 22 F CA 0.152 58.226 58.000 0.124 0.000 1.233 22 F CB -0.124 38.944 39.000 0.113 0.000 1.067 22 F HN 0.301 nan 8.300 nan 0.000 0.564 23 N N 2.502 121.559 118.700 0.595 0.000 2.882 23 N HA -0.269 4.471 4.740 -0.000 0.000 0.249 23 N C 1.389 177.063 175.510 0.273 0.000 1.079 23 N CA 1.185 54.404 53.050 0.280 0.000 0.800 23 N CB -1.331 37.178 38.487 0.037 0.000 1.124 23 N HN 0.849 nan 8.380 nan 0.000 0.557 24 Q N -0.788 119.195 119.800 0.305 0.000 2.234 24 Q HA -0.145 4.195 4.340 -0.000 0.000 0.206 24 Q C 1.790 177.931 176.000 0.236 0.000 0.980 24 Q CA 1.471 57.443 55.803 0.281 0.000 0.869 24 Q CB -0.518 28.375 28.738 0.258 0.000 0.912 24 Q HN 0.467 nan 8.270 nan 0.000 0.436 25 F N 0.967 120.983 119.950 0.111 0.000 2.184 25 F HA -0.200 4.327 4.527 -0.000 0.000 0.301 25 F C 1.558 177.398 175.800 0.067 0.000 1.076 25 F CA 1.599 59.646 58.000 0.078 0.000 1.295 25 F CB 0.055 39.095 39.000 0.067 0.000 1.026 25 F HN 0.108 nan 8.300 nan 0.000 0.494 26 I N -0.666 120.076 120.570 0.287 0.000 2.810 26 I HA -0.163 4.007 4.170 -0.000 0.000 0.262 26 I C 1.862 178.022 176.117 0.072 0.000 1.131 26 I CA 0.356 61.756 61.300 0.166 0.000 1.453 26 I CB -0.437 37.671 38.000 0.181 0.000 1.161 26 I HN -0.033 nan 8.210 nan 0.000 0.444 27 N N 1.101 119.862 118.700 0.102 0.000 2.272 27 N HA -0.192 4.548 4.740 -0.000 0.000 0.185 27 N C 1.278 176.825 175.510 0.063 0.000 1.014 27 N CA 1.249 54.340 53.050 0.069 0.000 0.870 27 N CB -0.398 38.155 38.487 0.111 0.000 0.975 27 N HN 0.316 nan 8.380 nan 0.000 0.433 28 D N 0.085 120.542 120.400 0.094 0.000 2.092 28 D HA -0.106 4.534 4.640 -0.000 0.000 0.193 28 D C 1.869 178.175 176.300 0.009 0.000 0.994 28 D CA 0.930 54.980 54.000 0.084 0.000 0.828 28 D CB -0.380 40.440 40.800 0.033 0.000 0.963 28 D HN 0.101 nan 8.370 nan 0.000 0.450 29 S N -0.386 115.294 115.700 -0.034 0.000 2.402 29 S HA -0.105 4.365 4.470 -0.000 0.000 0.229 29 S C 1.901 176.483 174.600 -0.029 0.000 1.021 29 S CA 0.253 58.429 58.200 -0.040 0.000 0.974 29 S CB -0.212 62.955 63.200 -0.055 0.000 0.800 29 S HN 0.037 nan 8.310 nan 0.000 0.484 30 L N 1.345 122.552 121.223 -0.027 0.000 2.013 30 L HA -0.049 4.291 4.340 -0.000 0.000 0.212 30 L C 2.196 179.029 176.870 -0.061 0.000 1.073 30 L CA 1.477 56.291 54.840 -0.044 0.000 0.753 30 L CB -1.058 40.969 42.059 -0.053 0.000 0.890 30 L HN 0.361 nan 8.230 nan 0.000 0.432 31 L N -0.412 120.773 121.223 -0.064 0.000 1.948 31 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 31 L C 2.205 179.047 176.870 -0.047 0.000 1.074 31 L CA 1.934 56.726 54.840 -0.080 0.000 0.753 31 L CB -1.276 40.737 42.059 -0.076 0.000 0.888 31 L HN 0.307 nan 8.230 nan 0.000 0.432 32 D N -0.203 120.184 120.400 -0.022 0.000 2.242 32 D HA -0.255 4.385 4.640 -0.000 0.000 0.190 32 D C 2.029 178.316 176.300 -0.022 0.000 1.012 32 D CA 1.716 55.706 54.000 -0.016 0.000 0.875 32 D CB -0.874 39.918 40.800 -0.014 0.000 0.922 32 D HN 0.572 nan 8.370 nan 0.000 0.448 33 G N 0.605 109.388 108.800 -0.027 0.000 2.459 33 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.217 33 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.217 33 G C 1.751 176.633 174.900 -0.030 0.000 1.183 33 G CA 2.000 47.085 45.100 -0.026 0.000 0.776 33 G HN 0.476 nan 8.290 nan 0.000 0.552 34 A N 0.130 122.924 122.820 -0.043 0.000 1.865 34 A HA -0.007 4.313 4.320 -0.000 0.000 0.217 34 A C 2.662 180.221 177.584 -0.041 0.000 1.191 34 A CA 2.476 54.483 52.037 -0.049 0.000 0.623 34 A CB -0.912 18.043 19.000 -0.074 0.000 0.826 34 A HN 0.397 nan 8.150 nan 0.000 0.444 35 V N 0.741 120.631 119.914 -0.041 0.000 2.231 35 V HA -0.347 3.773 4.120 -0.000 0.000 0.248 35 V C 2.340 178.423 176.094 -0.018 0.000 1.054 35 V CA 2.722 65.004 62.300 -0.030 0.000 1.015 35 V CB -1.238 30.572 31.823 -0.022 0.000 0.638 35 V HN 0.792 nan 8.190 nan 0.000 0.444 36 D N 0.390 120.781 120.400 -0.016 0.000 2.106 36 D HA -0.221 4.419 4.640 -0.000 0.000 0.191 36 D C 2.079 178.372 176.300 -0.011 0.000 0.997 36 D CA 1.876 55.870 54.000 -0.011 0.000 0.834 36 D CB -0.277 40.517 40.800 -0.010 0.000 0.956 36 D HN 0.396 nan 8.370 nan 0.000 0.448 37 A N 0.424 123.236 122.820 -0.014 0.000 1.870 37 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 37 A C 2.461 180.038 177.584 -0.011 0.000 1.224 37 A CA 2.019 54.048 52.037 -0.013 0.000 0.650 37 A CB -1.336 17.654 19.000 -0.017 0.000 0.836 37 A HN 0.431 nan 8.150 nan 0.000 0.454 38 L N -0.676 120.539 121.223 -0.014 0.000 1.976 38 L HA -0.293 4.047 4.340 -0.000 0.000 0.223 38 L C 3.144 180.011 176.870 -0.005 0.000 1.081 38 L CA 2.562 57.396 54.840 -0.011 0.000 0.784 38 L CB -1.184 40.866 42.059 -0.015 0.000 0.896 38 L HN 0.779 nan 8.230 nan 0.000 0.438 39 T N -2.043 112.508 114.554 -0.004 0.000 2.612 39 T HA -0.277 4.073 4.350 -0.000 0.000 0.259 39 T C 1.941 176.641 174.700 -0.001 0.000 1.065 39 T CA 1.252 63.352 62.100 -0.001 0.000 1.167 39 T CB -0.527 68.341 68.868 0.000 0.000 0.863 39 T HN 0.262 nan 8.240 nan 0.000 0.407 40 R N 0.403 120.902 120.500 -0.002 0.000 2.105 40 R HA -0.065 4.275 4.340 -0.000 0.000 0.239 40 R C 2.257 178.556 176.300 -0.001 0.000 1.135 40 R CA 1.662 57.761 56.100 -0.001 0.000 0.967 40 R CB -0.274 30.024 30.300 -0.002 0.000 0.861 40 R HN 0.453 nan 8.270 nan 0.000 0.442 41 I N -0.615 119.954 120.570 -0.002 0.000 2.512 41 I HA 0.061 4.231 4.170 -0.000 0.000 0.247 41 I C 2.243 178.359 176.117 -0.001 0.000 1.094 41 I CA 1.325 62.624 61.300 -0.002 0.000 1.427 41 I CB -1.214 36.785 38.000 -0.003 0.000 1.149 41 I HN 0.356 nan 8.210 nan 0.000 0.438 42 G N -0.428 108.372 108.800 -0.001 0.000 2.985 42 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.209 42 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.209 42 G C 0.819 175.720 174.900 0.002 0.000 1.165 42 G CA 0.125 45.226 45.100 0.000 0.000 0.776 42 G HN 0.361 nan 8.290 nan 0.000 0.541 43 Q N -1.545 118.256 119.800 0.002 0.000 2.460 43 Q HA -0.167 4.173 4.340 -0.000 0.000 0.248 43 Q C 0.407 176.410 176.000 0.005 0.000 0.847 43 Q CA 0.399 56.204 55.803 0.003 0.000 1.214 43 Q CB -2.183 26.557 28.738 0.003 0.000 1.523 43 Q HN 0.272 nan 8.270 nan 0.000 0.602 44 V N 1.420 121.337 119.914 0.005 0.000 2.529 44 V HA 0.073 4.193 4.120 -0.000 0.000 0.292 44 V C 0.894 176.994 176.094 0.010 0.000 1.028 44 V CA -0.075 62.230 62.300 0.009 0.000 1.074 44 V CB 1.126 32.955 31.823 0.010 0.000 0.958 44 V HN 0.036 nan 8.190 nan 0.000 0.481 45 K N 4.764 125.171 120.400 0.012 0.000 2.379 45 K HA 0.056 4.376 4.320 -0.000 0.000 0.284 45 K C 1.011 177.621 176.600 0.017 0.000 1.044 45 K CA -0.091 56.203 56.287 0.012 0.000 0.974 45 K CB 0.662 33.169 32.500 0.011 0.000 0.962 45 K HN 0.848 nan 8.250 nan 0.000 0.474 46 D N 1.929 122.339 120.400 0.015 0.000 2.332 46 D HA -0.111 4.529 4.640 -0.000 0.000 0.244 46 D C 0.002 176.316 176.300 0.024 0.000 1.136 46 D CA 0.200 54.211 54.000 0.018 0.000 0.884 46 D CB -0.001 40.808 40.800 0.014 0.000 0.906 46 D HN 0.565 nan 8.370 nan 0.000 0.520 47 D N -1.179 119.236 120.400 0.025 0.000 2.398 47 D HA 0.000 4.640 4.640 -0.000 0.000 0.210 47 D C 1.004 177.329 176.300 0.042 0.000 1.094 47 D CA -0.350 53.669 54.000 0.031 0.000 0.839 47 D CB -0.018 40.797 40.800 0.024 0.000 0.963 47 D HN -0.125 nan 8.370 nan 0.000 0.506 48 N N 0.338 119.065 118.700 0.044 0.000 2.299 48 N HA 0.165 4.905 4.740 -0.000 0.000 0.187 48 N C -0.091 175.476 175.510 0.095 0.000 1.099 48 N CA 0.068 53.156 53.050 0.064 0.000 0.867 48 N CB 1.116 39.631 38.487 0.046 0.000 0.974 48 N HN 0.336 nan 8.380 nan 0.000 0.477 49 I N 1.497 122.105 120.570 0.062 0.000 2.325 49 I HA 0.087 4.257 4.170 -0.000 0.000 0.291 49 I C 0.388 176.531 176.117 0.044 0.000 1.019 49 I CA -0.250 61.074 61.300 0.040 0.000 1.302 49 I CB 1.212 39.219 38.000 0.011 0.000 1.401 49 I HN -0.106 nan 8.210 nan 0.000 0.485 50 T N 4.288 118.855 114.554 0.022 0.000 2.863 50 T HA 0.669 5.019 4.350 -0.000 0.000 0.285 50 T C -0.783 173.856 174.700 -0.101 0.000 1.009 50 T CA -0.636 61.465 62.100 0.002 0.000 0.989 50 T CB 1.821 70.746 68.868 0.096 0.000 1.004 50 T HN 0.189 nan 8.240 nan 0.000 0.455 51 V N 4.045 123.915 119.914 -0.073 0.000 2.444 51 V HA 0.553 4.673 4.120 -0.000 0.000 0.294 51 V C -0.512 175.503 176.094 -0.131 0.000 1.022 51 V CA -0.716 61.493 62.300 -0.152 0.000 0.850 51 V CB 1.794 33.534 31.823 -0.138 0.000 0.992 51 V HN 0.909 nan 8.190 nan 0.000 0.426 52 V N 4.268 124.054 119.914 -0.213 0.000 2.350 52 V HA 0.372 4.492 4.120 -0.000 0.000 0.285 52 V C -0.841 175.167 176.094 -0.145 0.000 1.014 52 V CA -0.799 61.438 62.300 -0.105 0.000 0.831 52 V CB 1.285 33.057 31.823 -0.085 0.000 1.000 52 V HN 0.897 nan 8.190 nan 0.000 0.433 53 W N 5.148 126.441 121.300 -0.012 0.000 2.485 53 W HA 0.515 5.175 4.660 -0.000 0.000 0.315 53 W C 0.340 176.864 176.519 0.008 0.000 1.304 53 W CA -0.433 56.913 57.345 0.000 0.000 1.345 53 W CB 0.968 30.433 29.460 0.008 0.000 1.368 53 W HN 0.534 nan 8.180 nan 0.000 0.497 54 V N 3.341 123.363 119.914 0.180 0.000 2.713 54 V HA 0.501 4.621 4.120 -0.000 0.000 0.307 54 V C -1.418 174.792 176.094 0.194 0.000 1.052 54 V CA -2.262 60.128 62.300 0.149 0.000 0.967 54 V CB 1.522 33.393 31.823 0.079 0.000 1.019 54 V HN 0.302 nan 8.190 nan 0.000 0.459 55 P HA 0.050 nan 4.420 nan 0.000 0.210 55 P C 0.759 178.194 177.300 0.225 0.000 1.191 55 P CA 1.608 64.808 63.100 0.167 0.000 0.917 55 P CB -0.052 31.719 31.700 0.118 0.000 0.778 56 G N -1.815 107.123 108.800 0.230 0.000 2.491 56 G HA2 0.433 4.393 3.960 -0.000 0.000 0.327 56 G HA3 0.433 4.393 3.960 -0.000 0.000 0.327 56 G C 1.001 176.031 174.900 0.217 0.000 1.189 56 G CA 0.143 45.421 45.100 0.297 0.000 0.956 56 G HN 0.218 nan 8.290 nan 0.000 0.491 57 A N -0.481 122.452 122.820 0.188 0.000 2.014 57 A HA -0.009 4.311 4.320 -0.000 0.000 0.218 57 A C 1.892 179.549 177.584 0.122 0.000 1.163 57 A CA 1.291 53.388 52.037 0.099 0.000 0.652 57 A CB -0.595 18.427 19.000 0.037 0.000 0.808 57 A HN 0.742 nan 8.150 nan 0.000 0.449 58 Y N 1.551 121.878 120.300 0.044 0.000 2.315 58 Y HA -0.179 4.371 4.550 -0.000 0.000 0.288 58 Y C 1.957 177.877 175.900 0.035 0.000 1.154 58 Y CA 1.849 59.968 58.100 0.032 0.000 1.229 58 Y CB 0.106 38.597 38.460 0.051 0.000 0.980 58 Y HN 0.439 nan 8.280 nan 0.000 0.540 59 E N -0.103 120.122 120.200 0.041 0.000 2.299 59 E HA -0.101 4.249 4.350 -0.000 0.000 0.193 59 E C 2.368 178.930 176.600 -0.064 0.000 0.998 59 E CA 0.509 56.888 56.400 -0.036 0.000 0.851 59 E CB -0.609 29.124 29.700 0.054 0.000 0.795 59 E HN 0.508 nan 8.360 nan 0.000 0.492 60 L N 0.998 122.195 121.223 -0.044 0.000 2.085 60 L HA -0.225 4.115 4.340 -0.000 0.000 0.218 60 L C -0.452 176.377 176.870 -0.069 0.000 1.080 60 L CA 1.956 56.763 54.840 -0.057 0.000 0.776 60 L CB -1.919 40.105 42.059 -0.057 0.000 0.891 60 L HN 0.151 nan 8.230 nan 0.000 0.437 61 P HA -0.206 nan 4.420 nan 0.000 0.210 61 P C 2.014 179.270 177.300 -0.072 0.000 1.191 61 P CA 1.190 64.242 63.100 -0.080 0.000 0.917 61 P CB -0.013 31.618 31.700 -0.115 0.000 0.778 62 L N -0.872 120.297 121.223 -0.091 0.000 2.010 62 L HA -0.334 4.006 4.340 -0.000 0.000 0.219 62 L C 2.241 179.088 176.870 -0.038 0.000 1.077 62 L CA 2.457 57.261 54.840 -0.060 0.000 0.773 62 L CB -1.158 40.865 42.059 -0.061 0.000 0.892 62 L HN -0.024 nan 8.230 nan 0.000 0.436 63 A N -0.479 122.317 122.820 -0.039 0.000 1.873 63 A HA -0.311 4.009 4.320 -0.000 0.000 0.218 63 A C 2.320 179.878 177.584 -0.044 0.000 1.193 63 A CA 2.998 55.015 52.037 -0.033 0.000 0.629 63 A CB -1.226 17.752 19.000 -0.037 0.000 0.826 63 A HN 0.637 nan 8.150 nan 0.000 0.447 64 T N -1.986 112.535 114.554 -0.056 0.000 2.867 64 T HA -0.162 4.187 4.350 -0.000 0.000 0.268 64 T C 1.737 176.420 174.700 -0.029 0.000 1.057 64 T CA 1.676 63.740 62.100 -0.059 0.000 1.136 64 T CB -0.358 68.472 68.868 -0.063 0.000 0.874 64 T HN 0.640 nan 8.240 nan 0.000 0.466 65 E N 1.388 121.574 120.200 -0.024 0.000 2.023 65 E HA -0.158 4.192 4.350 -0.000 0.000 0.196 65 E C 2.537 179.141 176.600 0.007 0.000 1.003 65 E CA 1.292 57.686 56.400 -0.009 0.000 0.809 65 E CB -0.674 29.017 29.700 -0.016 0.000 0.755 65 E HN 0.629 nan 8.360 nan 0.000 0.449 66 A N 1.421 124.245 122.820 0.007 0.000 1.896 66 A HA -0.252 4.068 4.320 -0.000 0.000 0.220 66 A C 2.309 179.926 177.584 0.056 0.000 1.206 66 A CA 2.034 54.087 52.037 0.026 0.000 0.647 66 A CB -1.070 17.944 19.000 0.023 0.000 0.828 66 A HN 0.396 nan 8.150 nan 0.000 0.455 67 L N -1.327 119.927 121.223 0.051 0.000 2.083 67 L HA -0.215 4.125 4.340 -0.000 0.000 0.209 67 L C 3.090 180.071 176.870 0.185 0.000 1.083 67 L CA 1.212 56.125 54.840 0.121 0.000 0.752 67 L CB -0.695 41.324 42.059 -0.068 0.000 0.899 67 L HN 0.505 nan 8.230 nan 0.000 0.433 68 A N -0.226 122.648 122.820 0.090 0.000 1.897 68 A HA -0.126 4.194 4.320 -0.000 0.000 0.215 68 A C 2.308 179.932 177.584 0.066 0.000 1.181 68 A CA 1.015 53.102 52.037 0.083 0.000 0.620 68 A CB -0.213 18.811 19.000 0.040 0.000 0.821 68 A HN 0.184 nan 8.150 nan 0.000 0.443 69 K N 0.382 120.811 120.400 0.048 0.000 2.103 69 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 69 K C 2.268 178.888 176.600 0.034 0.000 1.048 69 K CA 1.379 57.685 56.287 0.032 0.000 0.930 69 K CB -0.706 31.808 32.500 0.023 0.000 0.716 69 K HN 0.519 nan 8.250 nan 0.000 0.444 70 S N 0.080 115.813 115.700 0.055 0.000 2.402 70 S HA -0.174 4.296 4.470 -0.000 0.000 0.233 70 S C 1.658 176.257 174.600 -0.002 0.000 1.030 70 S CA 2.124 60.348 58.200 0.039 0.000 1.003 70 S CB -0.438 62.816 63.200 0.089 0.000 0.813 70 S HN 0.559 nan 8.310 nan 0.000 0.477 71 G N -0.039 108.771 108.800 0.016 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 1.031 175.880 174.900 -0.086 0.000 0.977 71 G CA 1.250 46.341 45.100 -0.015 0.000 0.634 71 G HN 1.161 nan 8.290 nan 0.000 0.539 72 K N -1.083 119.197 120.400 -0.200 0.000 2.283 72 K HA 0.361 4.681 4.320 -0.000 0.000 0.202 72 K C 0.803 177.029 176.600 -0.624 0.000 1.048 72 K CA 1.555 57.552 56.287 -0.482 0.000 0.948 72 K CB -0.314 31.742 32.500 -0.741 0.000 0.742 72 K HN 0.756 nan 8.250 nan 0.000 0.458 73 Y N -0.641 119.655 120.300 -0.008 0.000 2.524 73 Y HA 0.337 4.887 4.550 -0.000 0.000 0.344 73 Y C 0.625 176.519 175.900 -0.009 0.000 1.012 73 Y CA -1.511 56.583 58.100 -0.010 0.000 1.068 73 Y CB 2.187 40.639 38.460 -0.013 0.000 1.249 73 Y HN 0.016 nan 8.280 nan 0.000 0.468 74 D N 1.107 121.596 120.400 0.149 0.000 2.348 74 D HA 0.318 4.958 4.640 -0.000 0.000 0.211 74 D C 0.026 176.365 176.300 0.066 0.000 0.998 74 D CA 0.739 54.785 54.000 0.076 0.000 0.873 74 D CB 0.573 41.403 40.800 0.050 0.000 0.925 74 D HN 0.541 nan 8.370 nan 0.000 0.524 75 A N -0.088 122.780 122.820 0.080 0.000 2.581 75 A HA 0.452 4.772 4.320 -0.000 0.000 0.294 75 A C -1.573 176.010 177.584 -0.002 0.000 1.035 75 A CA -0.618 51.440 52.037 0.034 0.000 0.684 75 A CB 1.158 20.169 19.000 0.018 0.000 1.282 75 A HN -0.112 nan 8.150 nan 0.000 0.417 76 V N 1.236 121.130 119.914 -0.032 0.000 2.487 76 V HA 0.547 4.667 4.120 -0.000 0.000 0.298 76 V C -0.313 175.735 176.094 -0.076 0.000 1.028 76 V CA -0.667 61.579 62.300 -0.089 0.000 0.860 76 V CB 1.652 33.414 31.823 -0.102 0.000 0.991 76 V HN 0.784 nan 8.190 nan 0.000 0.427 77 V N 4.072 123.925 119.914 -0.102 0.000 2.383 77 V HA 0.654 4.774 4.120 -0.000 0.000 0.275 77 V C 0.577 176.591 176.094 -0.133 0.000 1.036 77 V CA -0.383 61.858 62.300 -0.099 0.000 0.889 77 V CB 1.438 33.201 31.823 -0.099 0.000 0.985 77 V HN 0.982 nan 8.190 nan 0.000 0.459 78 A N 6.654 129.399 122.820 -0.125 0.000 2.253 78 A HA 0.767 5.087 4.320 -0.000 0.000 0.316 78 A C -0.874 176.585 177.584 -0.208 0.000 1.327 78 A CA -0.359 51.584 52.037 -0.157 0.000 0.917 78 A CB 0.178 19.105 19.000 -0.122 0.000 1.162 78 A HN 0.612 nan 8.150 nan 0.000 0.535 79 L N 2.369 123.467 121.223 -0.209 0.000 2.322 79 L HA 0.867 5.207 4.340 -0.000 0.000 0.281 79 L C 0.604 177.364 176.870 -0.183 0.000 1.014 79 L CA 0.229 54.945 54.840 -0.208 0.000 0.815 79 L CB 1.508 43.445 42.059 -0.205 0.000 1.247 79 L HN 0.939 nan 8.230 nan 0.000 0.421 80 G N 1.020 109.717 108.800 -0.172 0.000 2.466 80 G HA2 0.521 4.481 3.960 -0.000 0.000 0.291 80 G HA3 0.521 4.481 3.960 -0.000 0.000 0.291 80 G C -1.597 173.240 174.900 -0.106 0.000 1.460 80 G CA -0.453 44.579 45.100 -0.113 0.000 0.791 80 G HN 0.363 nan 8.290 nan 0.000 0.505 81 T N -0.064 114.453 114.554 -0.062 0.000 2.861 81 T HA 0.598 4.948 4.350 -0.000 0.000 0.287 81 T C -0.838 173.822 174.700 -0.067 0.000 1.003 81 T CA -0.331 61.739 62.100 -0.050 0.000 0.977 81 T CB 1.757 70.616 68.868 -0.016 0.000 0.996 81 T HN 0.665 nan 8.240 nan 0.000 0.448 82 V N 5.254 125.156 119.914 -0.020 0.000 2.380 82 V HA 0.474 4.594 4.120 -0.000 0.000 0.286 82 V C -0.284 175.921 176.094 0.185 0.000 1.015 82 V CA -0.739 61.570 62.300 0.016 0.000 0.834 82 V CB 0.998 32.795 31.823 -0.043 0.000 1.009 82 V HN 0.785 nan 8.190 nan 0.000 0.428 83 I N 3.940 124.577 120.570 0.112 0.000 2.385 83 I HA 0.478 4.648 4.170 -0.000 0.000 0.294 83 I C 0.705 176.897 176.117 0.125 0.000 0.988 83 I CA -0.593 60.765 61.300 0.097 0.000 1.265 83 I CB 1.343 39.343 38.000 0.000 0.000 1.388 83 I HN 0.562 nan 8.210 nan 0.000 0.480 84 R N 3.981 124.390 120.500 -0.152 0.000 2.489 84 R HA 0.338 4.678 4.340 -0.000 0.000 0.287 84 R C 0.154 176.374 176.300 -0.133 0.000 1.053 84 R CA 0.138 55.994 56.100 -0.407 0.000 1.036 84 R CB 0.641 30.376 30.300 -0.941 0.000 0.966 84 R HN 0.880 nan 8.270 nan 0.000 0.432 85 G N 1.358 110.146 108.800 -0.020 0.000 2.971 85 G HA2 0.321 4.281 3.960 -0.000 0.000 0.235 85 G HA3 0.321 4.281 3.960 -0.000 0.000 0.235 85 G C 0.567 175.465 174.900 -0.003 0.000 1.351 85 G CA -0.308 44.799 45.100 0.011 0.000 1.039 85 G HN 0.679 nan 8.290 nan 0.000 0.563 86 G N -1.165 107.645 108.800 0.016 0.000 2.484 86 G HA2 0.254 4.214 3.960 -0.000 0.000 0.218 86 G HA3 0.254 4.214 3.960 -0.000 0.000 0.218 86 G C 0.976 175.894 174.900 0.030 0.000 1.130 86 G CA 1.715 46.821 45.100 0.011 0.000 0.784 86 G HN 0.963 nan 8.290 nan 0.000 0.543 87 T N -3.788 110.805 114.554 0.065 0.000 2.938 87 T HA 0.630 4.980 4.350 -0.000 0.000 0.285 87 T C 1.027 175.806 174.700 0.132 0.000 1.028 87 T CA 0.076 62.233 62.100 0.096 0.000 1.005 87 T CB 1.950 70.886 68.868 0.114 0.000 1.157 87 T HN 0.200 nan 8.240 nan 0.000 0.550 88 A N -0.483 122.421 122.820 0.140 0.000 2.291 88 A HA 0.099 4.419 4.320 -0.000 0.000 0.220 88 A C 1.797 179.460 177.584 0.131 0.000 1.262 88 A CA 0.232 52.330 52.037 0.100 0.000 0.867 88 A CB -1.454 17.570 19.000 0.040 0.000 0.888 88 A HN 1.046 nan 8.150 nan 0.000 0.487 89 H N -0.714 118.447 119.070 0.152 0.000 2.352 89 H HA -0.234 4.322 4.556 -0.000 0.000 0.299 89 H C 1.751 177.147 175.328 0.114 0.000 1.097 89 H CA 2.190 58.343 56.048 0.174 0.000 1.311 89 H CB -0.247 29.593 29.762 0.130 0.000 1.377 89 H HN 0.614 nan 8.280 nan 0.000 0.504 90 F N 1.947 121.901 119.950 0.006 0.000 2.115 90 F HA -0.278 4.249 4.527 -0.000 0.000 0.300 90 F C 2.435 178.143 175.800 -0.154 0.000 1.092 90 F CA 2.231 60.190 58.000 -0.069 0.000 1.245 90 F CB -0.340 38.640 39.000 -0.034 0.000 0.995 90 F HN 0.164 nan 8.300 nan 0.000 0.481 91 E N -0.547 119.509 120.200 -0.241 0.000 2.058 91 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 91 E C 1.961 178.253 176.600 -0.512 0.000 0.997 91 E CA 2.108 58.226 56.400 -0.471 0.000 0.801 91 E CB -0.502 28.841 29.700 -0.595 0.000 0.746 91 E HN 0.634 nan 8.360 nan 0.000 0.450 92 Y N -1.135 119.046 120.300 -0.199 0.000 2.365 92 Y HA -0.017 4.533 4.550 0.000 0.000 0.293 92 Y C 2.111 177.898 175.900 -0.187 0.000 1.119 92 Y CA 0.399 58.397 58.100 -0.170 0.000 1.203 92 Y CB -0.477 37.886 38.460 -0.161 0.000 1.026 92 Y HN -0.075 nan 8.280 nan 0.000 0.549 93 V N 0.085 119.879 119.914 -0.201 0.000 2.223 93 V HA -0.313 3.807 4.120 -0.000 0.000 0.244 93 V C 2.576 178.630 176.094 -0.067 0.000 1.045 93 V CA 1.991 64.213 62.300 -0.130 0.000 1.000 93 V CB -1.425 30.246 31.823 -0.253 0.000 0.635 93 V HN 0.398 nan 8.190 nan 0.000 0.445 94 A N 0.344 123.003 122.820 -0.269 0.000 1.978 94 A HA -0.115 4.205 4.320 -0.000 0.000 0.220 94 A C 2.313 179.836 177.584 -0.102 0.000 1.170 94 A CA 2.115 54.016 52.037 -0.227 0.000 0.636 94 A CB -1.200 17.483 19.000 -0.528 0.000 0.810 94 A HN 0.575 nan 8.150 nan 0.000 0.448 95 G N -0.575 108.151 108.800 -0.122 0.000 2.464 95 G HA2 0.083 4.043 3.960 -0.000 0.000 0.214 95 G HA3 0.083 4.043 3.960 -0.000 0.000 0.214 95 G C 1.546 176.462 174.900 0.027 0.000 1.218 95 G CA 0.996 46.069 45.100 -0.045 0.000 0.794 95 G HN 0.755 nan 8.290 nan 0.000 0.542 96 G N 0.588 109.450 108.800 0.103 0.000 2.527 96 G HA2 0.129 4.089 3.960 -0.000 0.000 0.219 96 G HA3 0.129 4.089 3.960 -0.000 0.000 0.219 96 G C 1.669 176.601 174.900 0.052 0.000 1.117 96 G CA 1.550 46.731 45.100 0.135 0.000 0.759 96 G HN 0.697 nan 8.290 nan 0.000 0.556 97 A N 0.243 123.107 122.820 0.073 0.000 1.901 97 A HA 0.240 4.560 4.320 -0.000 0.000 0.210 97 A C 2.538 180.208 177.584 0.144 0.000 1.208 97 A CA 1.584 53.666 52.037 0.075 0.000 0.644 97 A CB -0.693 18.364 19.000 0.095 0.000 0.863 97 A HN 0.377 nan 8.150 nan 0.000 0.454 98 S N 0.627 116.418 115.700 0.151 0.000 2.359 98 S HA -0.237 4.233 4.470 -0.000 0.000 0.224 98 S C 1.754 176.319 174.600 -0.059 0.000 1.035 98 S CA 2.114 60.321 58.200 0.011 0.000 1.018 98 S CB -0.656 62.403 63.200 -0.234 0.000 0.876 98 S HN 0.700 nan 8.310 nan 0.000 0.448 99 N N 0.401 119.077 118.700 -0.041 0.000 2.171 99 N HA 0.084 4.824 4.740 -0.000 0.000 0.184 99 N C 2.053 177.548 175.510 -0.024 0.000 1.021 99 N CA 0.754 53.779 53.050 -0.042 0.000 0.854 99 N CB -0.617 37.853 38.487 -0.028 0.000 0.994 99 N HN 0.493 nan 8.380 nan 0.000 0.426 100 G N 1.794 110.583 108.800 -0.018 0.000 2.514 100 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 100 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 100 G C 1.427 176.316 174.900 -0.017 0.000 1.198 100 G CA 0.713 45.793 45.100 -0.034 0.000 0.780 100 G HN 0.130 nan 8.290 nan 0.000 0.565 101 L N 0.703 121.934 121.223 0.014 0.000 2.012 101 L HA -0.117 4.223 4.340 -0.000 0.000 0.210 101 L C 3.478 180.361 176.870 0.021 0.000 1.073 101 L CA 1.193 56.055 54.840 0.037 0.000 0.748 101 L CB -0.499 41.635 42.059 0.125 0.000 0.891 101 L HN 0.335 nan 8.230 nan 0.000 0.431 102 A N -1.041 121.780 122.820 0.002 0.000 1.908 102 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 102 A C 2.532 180.104 177.584 -0.019 0.000 1.181 102 A CA 2.162 54.185 52.037 -0.024 0.000 0.627 102 A CB -0.722 18.238 19.000 -0.067 0.000 0.818 102 A HN 0.393 nan 8.150 nan 0.000 0.445 103 S N -0.689 114.999 115.700 -0.020 0.000 2.343 103 S HA -0.144 4.326 4.470 -0.000 0.000 0.219 103 S C 1.945 176.538 174.600 -0.011 0.000 1.033 103 S CA 1.641 59.831 58.200 -0.017 0.000 1.014 103 S CB -0.625 62.564 63.200 -0.018 0.000 0.915 103 S HN 0.327 nan 8.310 nan 0.000 0.435 104 V N 2.491 122.398 119.914 -0.011 0.000 2.250 104 V HA -0.308 3.812 4.120 -0.000 0.000 0.253 104 V C 2.839 178.932 176.094 -0.002 0.000 1.065 104 V CA 2.222 64.518 62.300 -0.007 0.000 1.039 104 V CB -1.490 30.327 31.823 -0.010 0.000 0.647 104 V HN 0.650 nan 8.190 nan 0.000 0.446 105 A N -0.882 121.938 122.820 0.000 0.000 1.908 105 A HA -0.354 3.966 4.320 -0.000 0.000 0.218 105 A C 2.269 179.853 177.584 0.000 0.000 1.181 105 A CA 2.408 54.446 52.037 0.003 0.000 0.627 105 A CB -0.629 18.375 19.000 0.005 0.000 0.818 105 A HN 0.681 nan 8.150 nan 0.000 0.445 106 Q N -0.800 118.997 119.800 -0.004 0.000 2.167 106 Q HA -0.207 4.133 4.340 -0.000 0.000 0.202 106 Q C 1.007 177.005 176.000 -0.004 0.000 0.970 106 Q CA 1.789 57.588 55.803 -0.006 0.000 0.855 106 Q CB -0.098 28.634 28.738 -0.011 0.000 0.911 106 Q HN 0.626 nan 8.270 nan 0.000 0.438 107 D N -0.149 120.249 120.400 -0.003 0.000 2.162 107 D HA -0.091 4.549 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 -0.002 0.000 0.847 107 D CB -0.261 40.538 40.800 -0.003 0.000 0.988 107 D HN 0.333 nan 8.370 nan 0.000 0.480 108 S N -0.483 115.219 115.700 0.004 0.000 2.522 108 S HA 0.153 4.623 4.470 -0.000 0.000 0.227 108 S C 1.917 176.523 174.600 0.009 0.000 0.986 108 S CA 1.015 59.220 58.200 0.009 0.000 0.929 108 S CB -0.087 63.121 63.200 0.014 0.000 0.769 108 S HN 0.330 nan 8.310 nan 0.000 0.529 109 G N 0.447 109.251 108.800 0.007 0.000 2.196 109 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.268 109 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.268 109 G C 0.153 175.059 174.900 0.011 0.000 0.975 109 G CA 0.415 45.519 45.100 0.007 0.000 0.648 109 G HN 0.795 nan 8.290 nan 0.000 0.538 110 V N 2.099 122.022 119.914 0.015 0.000 2.583 110 V HA 0.411 4.531 4.120 -0.000 0.000 0.287 110 V C -1.490 174.613 176.094 0.016 0.000 1.051 110 V CA -1.413 60.899 62.300 0.021 0.000 1.010 110 V CB 1.350 33.192 31.823 0.032 0.000 0.988 110 V HN 0.103 nan 8.190 nan 0.000 0.478 111 P HA 0.203 nan 4.420 nan 0.000 0.271 111 P C -0.853 176.453 177.300 0.010 0.000 1.220 111 P CA 0.045 63.152 63.100 0.012 0.000 0.768 111 P CB 0.595 32.302 31.700 0.012 0.000 0.848 112 V N 2.982 122.904 119.914 0.014 0.000 2.448 112 V HA 0.599 4.719 4.120 -0.000 0.000 0.295 112 V C 0.223 176.339 176.094 0.037 0.000 1.025 112 V CA -0.944 61.365 62.300 0.016 0.000 0.859 112 V CB 1.541 33.376 31.823 0.020 0.000 0.988 112 V HN 0.597 nan 8.190 nan 0.000 0.431 113 A N 4.446 127.280 122.820 0.023 0.000 2.276 113 A HA 0.650 4.970 4.320 -0.000 0.000 0.300 113 A C -0.653 176.971 177.584 0.067 0.000 1.235 113 A CA -0.268 51.792 52.037 0.040 0.000 0.867 113 A CB 0.058 19.058 19.000 0.000 0.000 1.137 113 A HN 0.790 nan 8.150 nan 0.000 0.527 114 F N 3.801 123.730 119.950 -0.035 0.000 2.567 114 F HA 0.473 5.000 4.527 -0.000 0.000 0.352 114 F C 1.050 176.830 175.800 -0.033 0.000 1.229 114 F CA -0.349 57.629 58.000 -0.036 0.000 1.228 114 F CB 0.321 39.303 39.000 -0.031 0.000 1.568 114 F HN 0.506 nan 8.300 nan 0.000 0.634 115 G N 5.099 113.700 108.800 -0.331 0.000 4.198 115 G HA2 0.442 4.402 3.960 -0.000 0.000 0.282 115 G HA3 0.442 4.402 3.960 -0.000 0.000 0.282 115 G C -1.134 173.503 174.900 -0.440 0.000 1.262 115 G CA -0.296 44.630 45.100 -0.289 0.000 1.473 115 G HN 0.346 nan 8.290 nan 0.000 0.624 116 V N 1.681 121.106 119.914 -0.816 0.000 2.357 116 V HA 0.366 4.486 4.120 -0.000 0.000 0.284 116 V C 0.408 176.307 176.094 -0.325 0.000 1.018 116 V CA -0.988 60.923 62.300 -0.649 0.000 0.841 116 V CB 1.445 32.725 31.823 -0.905 0.000 0.991 116 V HN 0.288 nan 8.190 nan 0.000 0.437 117 L N 4.725 125.860 121.223 -0.146 0.000 2.453 117 L HA 0.388 4.728 4.340 -0.000 0.000 0.272 117 L C 0.519 177.409 176.870 0.033 0.000 1.182 117 L CA 0.296 55.120 54.840 -0.026 0.000 0.858 117 L CB 1.014 43.068 42.059 -0.009 0.000 1.120 117 L HN 0.842 nan 8.230 nan 0.000 0.474 118 T N -1.431 113.191 114.554 0.113 0.000 3.209 118 T HA 0.352 4.702 4.350 -0.000 0.000 0.366 118 T C -0.070 174.776 174.700 0.243 0.000 1.293 118 T CA -0.839 61.396 62.100 0.225 0.000 1.417 118 T CB 0.663 69.668 68.868 0.228 0.000 1.013 118 T HN 0.671 nan 8.240 nan 0.000 0.572 119 T N -0.821 113.840 114.554 0.179 0.000 2.938 119 T HA 0.585 4.935 4.350 -0.000 0.000 0.285 119 T C 0.536 175.200 174.700 -0.060 0.000 1.028 119 T CA -0.831 61.304 62.100 0.057 0.000 1.005 119 T CB 1.887 70.773 68.868 0.031 0.000 1.157 119 T HN 0.131 nan 8.240 nan 0.000 0.550 120 E N 0.271 120.412 120.200 -0.099 0.000 2.307 120 E HA 0.178 4.528 4.350 -0.000 0.000 0.195 120 E C 0.820 177.350 176.600 -0.116 0.000 0.975 120 E CA 0.370 56.667 56.400 -0.172 0.000 0.878 120 E CB 0.366 29.985 29.700 -0.136 0.000 0.845 120 E HN 0.774 nan 8.360 nan 0.000 0.488 121 S N -0.734 114.927 115.700 -0.065 0.000 2.618 121 S HA 0.387 4.857 4.470 -0.000 0.000 0.277 121 S C 0.736 175.322 174.600 -0.024 0.000 1.138 121 S CA -0.703 57.470 58.200 -0.045 0.000 0.844 121 S CB 0.976 64.154 63.200 -0.037 0.000 1.127 121 S HN -0.148 nan 8.310 nan 0.000 0.474 122 I N 1.146 121.702 120.570 -0.023 0.000 2.286 122 I HA -0.043 4.127 4.170 -0.000 0.000 0.248 122 I C 2.646 178.765 176.117 0.003 0.000 1.115 122 I CA 1.676 62.968 61.300 -0.013 0.000 1.392 122 I CB -0.872 37.105 38.000 -0.038 0.000 1.065 122 I HN 0.951 nan 8.210 nan 0.000 0.418 123 E N 1.282 121.480 120.200 -0.004 0.000 2.065 123 E HA -0.306 4.044 4.350 -0.000 0.000 0.201 123 E C 2.152 178.761 176.600 0.014 0.000 1.016 123 E CA 2.007 58.411 56.400 0.006 0.000 0.818 123 E CB -0.323 29.375 29.700 -0.003 0.000 0.749 123 E HN 0.573 nan 8.360 nan 0.000 0.453 124 Q N -0.399 119.405 119.800 0.007 0.000 2.084 124 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 124 Q C 2.287 178.301 176.000 0.023 0.000 0.978 124 Q CA 1.389 57.199 55.803 0.012 0.000 0.844 124 Q CB -0.279 28.462 28.738 0.004 0.000 0.898 124 Q HN 0.450 nan 8.270 nan 0.000 0.426 125 A N 1.421 124.258 122.820 0.027 0.000 1.883 125 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 125 A C 2.035 179.649 177.584 0.051 0.000 1.186 125 A CA 1.372 53.432 52.037 0.039 0.000 0.624 125 A CB -0.696 18.331 19.000 0.044 0.000 0.822 125 A HN 0.306 nan 8.150 nan 0.000 0.444 126 I N -0.024 120.584 120.570 0.065 0.000 2.264 126 I HA -0.255 3.915 4.170 -0.000 0.000 0.248 126 I C 2.196 178.343 176.117 0.050 0.000 1.111 126 I CA 1.716 63.064 61.300 0.079 0.000 1.382 126 I CB -1.651 36.404 38.000 0.092 0.000 1.060 126 I HN 0.482 nan 8.210 nan 0.000 0.418 127 E N 0.776 120.998 120.200 0.036 0.000 2.153 127 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 127 E C 1.987 178.600 176.600 0.022 0.000 0.988 127 E CA 0.875 57.291 56.400 0.026 0.000 0.811 127 E CB -0.007 29.705 29.700 0.020 0.000 0.746 127 E HN 0.498 nan 8.360 nan 0.000 0.466 128 R N -0.493 120.021 120.500 0.022 0.000 2.362 128 R HA 0.225 4.565 4.340 -0.000 0.000 0.227 128 R C 0.874 177.180 176.300 0.010 0.000 0.905 128 R CA 0.229 56.339 56.100 0.016 0.000 1.067 128 R CB 0.816 31.126 30.300 0.017 0.000 1.078 128 R HN -0.069 nan 8.270 nan 0.000 0.516 129 A N 0.723 123.553 122.820 0.016 0.000 2.684 129 A HA 0.437 4.757 4.320 -0.000 0.000 0.288 129 A C 0.764 178.350 177.584 0.003 0.000 1.337 129 A CA 0.229 52.272 52.037 0.009 0.000 0.946 129 A CB 0.009 19.024 19.000 0.024 0.000 1.093 129 A HN 0.304 nan 8.150 nan 0.000 0.543 130 G N -0.642 108.160 108.800 0.003 0.000 2.245 130 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.130 130 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.130 130 G C 0.218 175.121 174.900 0.005 0.000 1.040 130 G CA 0.555 45.655 45.100 -0.000 0.000 0.713 130 G HN 1.383 nan 8.290 nan 0.000 0.488 131 T N -3.252 111.308 114.554 0.010 0.000 2.442 131 T HA 0.511 4.861 4.350 -0.000 0.000 0.196 131 T C 1.577 176.283 174.700 0.011 0.000 0.744 131 T CA 0.661 62.768 62.100 0.012 0.000 1.320 131 T CB 0.403 69.282 68.868 0.019 0.000 1.899 131 T HN 0.070 nan 8.240 nan 0.000 0.464 132 K N 1.422 121.829 120.400 0.012 0.000 2.052 132 K HA -0.048 4.272 4.320 -0.000 0.000 0.215 132 K C 1.841 178.447 176.600 0.009 0.000 1.053 132 K CA 1.799 58.093 56.287 0.010 0.000 0.934 132 K CB -0.619 31.887 32.500 0.011 0.000 0.717 132 K HN 0.599 nan 8.250 nan 0.000 0.450 133 A N 1.138 123.965 122.820 0.011 0.000 2.797 133 A HA 0.412 4.732 4.320 -0.000 0.000 0.287 133 A C 0.713 178.302 177.584 0.009 0.000 1.369 133 A CA 0.349 52.392 52.037 0.010 0.000 0.968 133 A CB -0.773 18.234 19.000 0.013 0.000 1.069 133 A HN 0.443 nan 8.150 nan 0.000 0.571 134 G N 0.393 109.197 108.800 0.007 0.000 2.569 134 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.259 134 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.259 134 G C -0.214 174.686 174.900 0.001 0.000 1.263 134 G CA 0.050 45.152 45.100 0.003 0.000 0.928 134 G HN 0.839 nan 8.290 nan 0.000 0.572 135 N N 0.422 119.120 118.700 -0.003 0.000 2.617 135 N HA 0.270 5.010 4.740 -0.000 0.000 0.263 135 N C 1.110 176.611 175.510 -0.015 0.000 1.074 135 N CA -0.490 52.554 53.050 -0.009 0.000 0.841 135 N CB 1.189 39.669 38.487 -0.013 0.000 1.221 135 N HN 0.559 nan 8.380 nan 0.000 0.529 136 K N 1.201 121.592 120.400 -0.016 0.000 2.281 136 K HA -0.094 4.226 4.320 -0.000 0.000 0.203 136 K C 1.493 178.068 176.600 -0.041 0.000 1.046 136 K CA 1.171 57.444 56.287 -0.023 0.000 0.938 136 K CB 0.055 32.539 32.500 -0.027 0.000 0.737 136 K HN 0.623 nan 8.250 nan 0.000 0.458 137 G N 1.203 109.975 108.800 -0.047 0.000 2.511 137 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.216 137 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.216 137 G C 1.608 176.479 174.900 -0.048 0.000 1.218 137 G CA 1.157 46.221 45.100 -0.060 0.000 0.788 137 G HN 0.368 nan 8.290 nan 0.000 0.560 138 A N 0.463 123.262 122.820 -0.035 0.000 1.978 138 A HA -0.079 4.241 4.320 -0.000 0.000 0.220 138 A C 2.184 179.756 177.584 -0.021 0.000 1.170 138 A CA 2.166 54.187 52.037 -0.027 0.000 0.636 138 A CB -0.451 18.538 19.000 -0.019 0.000 0.810 138 A HN 0.567 nan 8.150 nan 0.000 0.448 139 E N -0.193 119.996 120.200 -0.018 0.000 2.072 139 E HA -0.060 4.290 4.350 -0.000 0.000 0.190 139 E C 2.103 178.698 176.600 -0.009 0.000 0.982 139 E CA 0.891 57.285 56.400 -0.009 0.000 0.803 139 E CB -0.246 29.452 29.700 -0.002 0.000 0.755 139 E HN 0.526 nan 8.360 nan 0.000 0.453 140 A N 1.316 124.124 122.820 -0.020 0.000 1.930 140 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 140 A C 2.403 179.973 177.584 -0.025 0.000 1.175 140 A CA 1.627 53.651 52.037 -0.021 0.000 0.627 140 A CB -0.723 18.247 19.000 -0.050 0.000 0.815 140 A HN 0.412 nan 8.150 nan 0.000 0.443 141 A N -0.532 122.268 122.820 -0.033 0.000 1.883 141 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 141 A C 2.035 179.608 177.584 -0.018 0.000 1.186 141 A CA 1.809 53.827 52.037 -0.032 0.000 0.624 141 A CB -0.563 18.416 19.000 -0.035 0.000 0.822 141 A HN 0.396 nan 8.150 nan 0.000 0.444 142 L N 0.363 121.578 121.223 -0.013 0.000 2.027 142 L HA -0.127 4.213 4.340 -0.000 0.000 0.206 142 L C 3.003 179.872 176.870 -0.002 0.000 1.074 142 L CA 2.579 57.415 54.840 -0.006 0.000 0.745 142 L CB -1.332 40.725 42.059 -0.004 0.000 0.898 142 L HN 0.661 nan 8.230 nan 0.000 0.433 143 T N -3.530 111.024 114.554 0.001 0.000 2.881 143 T HA -0.138 4.212 4.350 -0.000 0.000 0.270 143 T C 1.894 176.597 174.700 0.005 0.000 1.068 143 T CA 0.978 63.081 62.100 0.006 0.000 1.131 143 T CB -0.515 68.361 68.868 0.014 0.000 0.871 143 T HN 0.249 nan 8.240 nan 0.000 0.479 144 A N 2.147 124.967 122.820 0.000 0.000 1.845 144 A HA 0.138 4.458 4.320 -0.000 0.000 0.215 144 A C 2.440 180.025 177.584 0.002 0.000 1.195 144 A CA 1.461 53.497 52.037 -0.001 0.000 0.616 144 A CB -0.994 17.999 19.000 -0.011 0.000 0.832 144 A HN 0.515 nan 8.150 nan 0.000 0.443 145 L N -0.823 120.400 121.223 -0.000 0.000 1.971 145 L HA -0.269 4.071 4.340 -0.000 0.000 0.215 145 L C 2.728 179.600 176.870 0.004 0.000 1.072 145 L CA 2.130 56.971 54.840 0.003 0.000 0.758 145 L CB -0.754 41.305 42.059 0.001 0.000 0.889 145 L HN 0.615 nan 8.230 nan 0.000 0.433 146 E N -0.204 119.998 120.200 0.003 0.000 2.114 146 E HA -0.288 4.062 4.350 -0.000 0.000 0.199 146 E C 2.354 178.957 176.600 0.005 0.000 1.008 146 E CA 1.490 57.893 56.400 0.004 0.000 0.810 146 E CB 0.050 29.752 29.700 0.003 0.000 0.739 146 E HN 0.286 nan 8.360 nan 0.000 0.456 147 M N 0.372 119.976 119.600 0.005 0.000 2.108 147 M HA -0.166 4.314 4.480 -0.000 0.000 0.261 147 M C 2.339 178.643 176.300 0.007 0.000 1.066 147 M CA 1.269 56.572 55.300 0.006 0.000 1.107 147 M CB -0.846 31.758 32.600 0.008 0.000 1.356 147 M HN 0.258 nan 8.290 nan 0.000 0.406 148 I N 0.613 121.188 120.570 0.008 0.000 2.113 148 I HA -0.399 3.771 4.170 -0.000 0.000 0.242 148 I C 1.980 178.101 176.117 0.007 0.000 1.064 148 I CA 1.472 62.778 61.300 0.010 0.000 1.320 148 I CB -0.673 37.334 38.000 0.012 0.000 1.028 148 I HN 0.337 nan 8.210 nan 0.000 0.406 149 N N 0.381 119.085 118.700 0.006 0.000 2.142 149 N HA -0.110 4.630 4.740 -0.000 0.000 0.186 149 N C 1.870 177.382 175.510 0.003 0.000 1.023 149 N CA 1.065 54.117 53.050 0.004 0.000 0.852 149 N CB -0.693 37.796 38.487 0.004 0.000 0.998 149 N HN 0.151 nan 8.380 nan 0.000 0.424 150 V N 1.609 121.525 119.914 0.003 0.000 2.282 150 V HA -0.217 3.903 4.120 -0.000 0.000 0.249 150 V C 2.335 178.431 176.094 0.003 0.000 1.057 150 V CA 1.384 63.685 62.300 0.003 0.000 1.032 150 V CB -0.589 31.236 31.823 0.003 0.000 0.645 150 V HN 0.242 nan 8.190 nan 0.000 0.447 151 L N -0.400 120.825 121.223 0.003 0.000 1.988 151 L HA -0.191 4.149 4.340 -0.000 0.000 0.207 151 L C 2.611 179.483 176.870 0.003 0.000 1.071 151 L CA 2.079 56.921 54.840 0.003 0.000 0.744 151 L CB -0.700 41.362 42.059 0.005 0.000 0.893 151 L HN 0.268 nan 8.230 nan 0.000 0.433 152 K N 0.671 121.073 120.400 0.004 0.000 2.189 152 K HA -0.236 4.084 4.320 -0.000 0.000 0.207 152 K C 1.386 177.987 176.600 0.002 0.000 1.046 152 K CA 1.582 57.871 56.287 0.003 0.000 0.928 152 K CB -0.145 32.356 32.500 0.003 0.000 0.720 152 K HN 0.327 nan 8.250 nan 0.000 0.458 153 A N 1.219 124.040 122.820 0.002 0.000 2.324 153 A HA 0.240 4.560 4.320 -0.000 0.000 0.240 153 A C 0.094 177.678 177.584 0.001 0.000 1.347 153 A CA 0.032 52.069 52.037 0.001 0.000 1.036 153 A CB -0.869 18.131 19.000 0.001 0.000 0.917 153 A HN 0.396 nan 8.150 nan 0.000 0.519 154 I N 0.000 120.570 120.570 0.001 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