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 2p2o_1_F DATA FIRST_RESID 2 DATA SEQUENCE KSEKEKMLAG HLYNPADLEL VKERERARRL VRLYNETLET EYDKRTGLLK DATA SEQUENCE ELFGSTGERL FIEPNFRCDY GYNIHVGENF FMNFDGVILD VCEVRIGDHC DATA SEQUENCE FIGPGVHIYT ATHPLDPHER NSGLEYGKPV VIGHNVWIGG RAVINPGVTI DATA SEQUENCE GDNAVIASGA VVTKDVPANA VVGGNPAKVI KWLK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.606 176.600 0.010 0.000 0.988 2 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 2 K CB 0.000 32.498 32.500 -0.002 0.000 1.064 3 S N 0.545 116.253 115.700 0.013 0.000 2.624 3 S HA 0.157 4.631 4.470 0.005 0.000 0.263 3 S C 0.960 175.584 174.600 0.040 0.000 1.287 3 S CA -0.415 57.799 58.200 0.023 0.000 0.990 3 S CB 0.963 64.171 63.200 0.015 0.000 0.950 3 S HN 0.554 nan 8.310 nan 0.000 0.561 4 E N 0.930 121.168 120.200 0.064 0.000 2.110 4 E HA -0.148 4.205 4.350 0.005 0.000 0.193 4 E C 1.812 178.439 176.600 0.045 0.000 0.988 4 E CA 1.202 57.671 56.400 0.115 0.000 0.804 4 E CB -0.392 29.410 29.700 0.170 0.000 0.745 4 E HN 0.814 nan 8.360 nan 0.000 0.458 5 K N 1.178 121.576 120.400 -0.003 0.000 2.026 5 K HA -0.173 4.150 4.320 0.005 0.000 0.208 5 K C 1.890 178.435 176.600 -0.093 0.000 1.048 5 K CA 1.500 57.736 56.287 -0.085 0.000 0.929 5 K CB 0.041 32.511 32.500 -0.050 0.000 0.713 5 K HN 0.068 nan 8.250 nan 0.000 0.439 6 E N 0.518 120.697 120.200 -0.036 0.000 2.085 6 E HA -0.206 4.147 4.350 0.005 0.000 0.194 6 E C 2.058 178.668 176.600 0.017 0.000 0.994 6 E CA 1.395 57.786 56.400 -0.015 0.000 0.801 6 E CB 0.014 29.715 29.700 0.002 0.000 0.743 6 E HN 0.309 nan 8.360 nan 0.000 0.453 7 K N 0.627 121.055 120.400 0.047 0.000 2.026 7 K HA -0.136 4.187 4.320 0.005 0.000 0.208 7 K C 2.236 178.878 176.600 0.070 0.000 1.048 7 K CA 1.379 57.748 56.287 0.136 0.000 0.929 7 K CB -0.179 32.424 32.500 0.171 0.000 0.713 7 K HN 0.113 nan 8.250 nan 0.000 0.439 8 M N 1.044 120.554 119.600 -0.150 0.000 2.073 8 M HA -0.229 4.254 4.480 0.005 0.000 0.258 8 M C 1.862 178.005 176.300 -0.263 0.000 1.070 8 M CA 1.761 56.756 55.300 -0.507 0.000 1.103 8 M CB -0.130 31.813 32.600 -1.096 0.000 1.321 8 M HN 0.114 nan 8.290 nan 0.000 0.405 9 L N 0.046 121.153 121.223 -0.193 0.000 2.131 9 L HA -0.121 4.222 4.340 0.005 0.000 0.210 9 L C 2.526 179.355 176.870 -0.069 0.000 1.092 9 L CA 1.010 55.780 54.840 -0.117 0.000 0.759 9 L CB -0.934 41.079 42.059 -0.076 0.000 0.903 9 L HN 0.438 nan 8.230 nan 0.000 0.435 10 A N -0.312 122.483 122.820 -0.041 0.000 2.235 10 A HA 0.264 4.587 4.320 0.005 0.000 0.208 10 A C 1.720 179.201 177.584 -0.170 0.000 1.172 10 A CA 0.747 52.750 52.037 -0.056 0.000 0.786 10 A CB -0.506 18.525 19.000 0.052 0.000 0.804 10 A HN 0.542 nan 8.150 nan 0.000 0.479 11 G N -1.199 107.543 108.800 -0.096 0.000 2.137 11 G HA2 -0.208 3.755 3.960 0.005 0.000 0.237 11 G HA3 -0.208 3.755 3.960 0.005 0.000 0.237 11 G C 0.021 174.865 174.900 -0.094 0.000 1.002 11 G CA 0.286 45.351 45.100 -0.058 0.000 0.702 11 G HN 0.656 nan 8.290 nan 0.000 0.515 12 H N -0.693 118.437 119.070 0.101 0.000 2.508 12 H HA 0.498 5.057 4.556 0.005 0.000 0.344 12 H C 1.266 176.714 175.328 0.200 0.000 1.192 12 H CA -0.633 55.467 56.048 0.087 0.000 1.290 12 H CB 0.927 30.723 29.762 0.057 0.000 1.571 12 H HN 0.166 nan 8.280 nan 0.000 0.555 13 L N 2.684 124.068 121.223 0.268 0.000 2.540 13 L HA -0.057 4.286 4.340 0.005 0.000 0.276 13 L C -0.209 176.822 176.870 0.267 0.000 1.212 13 L CA 0.537 55.507 54.840 0.217 0.000 0.893 13 L CB -0.441 41.668 42.059 0.084 0.000 1.138 13 L HN 0.547 nan 8.230 nan 0.000 0.491 14 Y N 1.367 121.726 120.300 0.099 0.000 2.625 14 Y HA 0.487 5.040 4.550 0.005 0.000 0.338 14 Y C -0.881 175.058 175.900 0.065 0.000 1.123 14 Y CA -1.576 56.568 58.100 0.073 0.000 1.046 14 Y CB 1.222 39.723 38.460 0.070 0.000 1.299 14 Y HN 0.404 nan 8.280 nan 0.000 0.464 15 N N 2.581 121.304 118.700 0.038 0.000 2.457 15 N HA 0.369 5.112 4.740 0.005 0.000 0.250 15 N C -2.316 173.253 175.510 0.099 0.000 0.982 15 N CA -2.565 50.461 53.050 -0.040 0.000 0.941 15 N CB 1.641 40.147 38.487 0.031 0.000 1.120 15 N HN 0.487 nan 8.380 nan 0.000 0.505 16 P HA 0.007 nan 4.420 nan 0.000 0.228 16 P C 0.521 177.917 177.300 0.160 0.000 1.151 16 P CA 0.558 63.795 63.100 0.228 0.000 0.770 16 P CB 0.260 32.047 31.700 0.145 0.000 0.786 17 A N -0.450 122.425 122.820 0.093 0.000 2.238 17 A HA -0.025 4.298 4.320 0.005 0.000 0.208 17 A C 0.792 178.426 177.584 0.083 0.000 1.177 17 A CA -0.005 52.076 52.037 0.073 0.000 0.804 17 A CB -1.324 17.702 19.000 0.043 0.000 0.823 17 A HN 0.155 nan 8.150 nan 0.000 0.482 18 D N -0.407 120.061 120.400 0.112 0.000 2.488 18 D HA 0.120 4.763 4.640 0.005 0.000 0.238 18 D C 1.122 177.481 176.300 0.098 0.000 1.138 18 D CA 0.088 54.151 54.000 0.106 0.000 0.873 18 D CB 0.368 41.250 40.800 0.137 0.000 1.183 18 D HN 0.222 nan 8.370 nan 0.000 0.458 19 L N 2.749 124.017 121.223 0.074 0.000 2.083 19 L HA -0.123 4.220 4.340 0.005 0.000 0.209 19 L C 2.305 179.220 176.870 0.076 0.000 1.083 19 L CA 1.375 56.254 54.840 0.065 0.000 0.752 19 L CB -0.519 41.569 42.059 0.048 0.000 0.899 19 L HN 0.685 nan 8.230 nan 0.000 0.433 20 E N 0.730 120.978 120.200 0.080 0.000 2.072 20 E HA -0.210 4.143 4.350 0.005 0.000 0.191 20 E C 2.353 179.034 176.600 0.135 0.000 0.985 20 E CA 0.998 57.450 56.400 0.086 0.000 0.801 20 E CB -0.040 29.698 29.700 0.064 0.000 0.750 20 E HN 0.451 nan 8.360 nan 0.000 0.452 21 L N 0.470 121.791 121.223 0.164 0.000 2.046 21 L HA -0.169 4.174 4.340 0.005 0.000 0.208 21 L C 2.609 179.622 176.870 0.239 0.000 1.077 21 L CA 0.823 55.825 54.840 0.271 0.000 0.747 21 L CB -0.440 41.791 42.059 0.287 0.000 0.896 21 L HN 0.129 nan 8.230 nan 0.000 0.432 22 V N 0.207 120.209 119.914 0.148 0.000 2.255 22 V HA -0.351 3.772 4.120 0.005 0.000 0.247 22 V C 2.628 178.763 176.094 0.069 0.000 1.051 22 V CA 2.057 64.409 62.300 0.086 0.000 1.018 22 V CB -0.609 31.253 31.823 0.065 0.000 0.641 22 V HN 0.471 nan 8.190 nan 0.000 0.445 23 K N 0.042 120.490 120.400 0.080 0.000 2.034 23 K HA -0.293 4.031 4.320 0.005 0.000 0.214 23 K C 2.113 178.768 176.600 0.093 0.000 1.051 23 K CA 2.391 58.721 56.287 0.073 0.000 0.931 23 K CB -0.249 32.293 32.500 0.070 0.000 0.715 23 K HN 0.605 nan 8.250 nan 0.000 0.446 24 E N -0.123 120.172 120.200 0.158 0.000 2.077 24 E HA -0.185 4.168 4.350 0.005 0.000 0.193 24 E C 2.283 178.949 176.600 0.111 0.000 0.989 24 E CA 1.090 57.633 56.400 0.238 0.000 0.800 24 E CB -0.025 29.959 29.700 0.472 0.000 0.746 24 E HN 0.328 nan 8.360 nan 0.000 0.452 25 R N 0.772 121.256 120.500 -0.027 0.000 2.092 25 R HA -0.111 4.232 4.340 0.005 0.000 0.231 25 R C 2.185 178.420 176.300 -0.108 0.000 1.119 25 R CA 1.027 56.983 56.100 -0.239 0.000 0.970 25 R CB -0.136 29.981 30.300 -0.305 0.000 0.864 25 R HN 0.222 nan 8.270 nan 0.000 0.440 26 E N 0.284 120.463 120.200 -0.035 0.000 2.110 26 E HA -0.202 4.151 4.350 0.005 0.000 0.193 26 E C 2.100 178.701 176.600 0.001 0.000 0.988 26 E CA 0.947 57.339 56.400 -0.013 0.000 0.804 26 E CB -0.028 29.676 29.700 0.006 0.000 0.745 26 E HN 0.196 nan 8.360 nan 0.000 0.458 27 R N 0.477 120.991 120.500 0.024 0.000 2.075 27 R HA -0.090 4.253 4.340 0.005 0.000 0.232 27 R C 2.227 178.547 176.300 0.034 0.000 1.126 27 R CA 1.168 57.292 56.100 0.041 0.000 0.963 27 R CB -0.159 30.186 30.300 0.075 0.000 0.858 27 R HN 0.140 nan 8.270 nan 0.000 0.435 28 A N 1.170 124.001 122.820 0.017 0.000 1.877 28 A HA -0.174 4.150 4.320 0.005 0.000 0.216 28 A C 2.196 179.778 177.584 -0.004 0.000 1.186 28 A CA 1.493 53.532 52.037 0.003 0.000 0.620 28 A CB -0.423 18.541 19.000 -0.060 0.000 0.822 28 A HN 0.338 nan 8.150 nan 0.000 0.443 29 R N -1.131 119.352 120.500 -0.029 0.000 2.115 29 R HA -0.046 4.297 4.340 0.005 0.000 0.230 29 R C 2.477 178.781 176.300 0.007 0.000 1.111 29 R CA 1.351 57.439 56.100 -0.021 0.000 0.976 29 R CB -0.255 30.021 30.300 -0.040 0.000 0.870 29 R HN 0.567 nan 8.270 nan 0.000 0.445 30 R N 0.716 121.223 120.500 0.012 0.000 2.066 30 R HA -0.079 4.264 4.340 0.005 0.000 0.232 30 R C 2.017 178.337 176.300 0.033 0.000 1.131 30 R CA 1.278 57.391 56.100 0.020 0.000 0.955 30 R CB -0.169 30.143 30.300 0.019 0.000 0.851 30 R HN 0.207 nan 8.270 nan 0.000 0.432 31 L N 0.131 121.375 121.223 0.036 0.000 2.093 31 L HA -0.130 4.213 4.340 0.005 0.000 0.208 31 L C 2.390 179.308 176.870 0.080 0.000 1.085 31 L CA 0.726 55.592 54.840 0.044 0.000 0.755 31 L CB -0.232 41.841 42.059 0.025 0.000 0.904 31 L HN 0.086 nan 8.230 nan 0.000 0.435 32 V N 0.013 119.977 119.914 0.082 0.000 2.407 32 V HA -0.287 3.837 4.120 0.005 0.000 0.248 32 V C 2.668 178.850 176.094 0.146 0.000 1.055 32 V CA 1.880 64.263 62.300 0.137 0.000 1.049 32 V CB -0.633 31.250 31.823 0.101 0.000 0.662 32 V HN 0.471 nan 8.190 nan 0.000 0.455 33 R N -0.013 120.538 120.500 0.084 0.000 2.081 33 R HA -0.125 4.218 4.340 0.005 0.000 0.235 33 R C 2.250 178.586 176.300 0.061 0.000 1.131 33 R CA 1.632 57.770 56.100 0.062 0.000 0.960 33 R CB -0.292 30.029 30.300 0.034 0.000 0.856 33 R HN 0.449 nan 8.270 nan 0.000 0.436 34 L N -0.442 120.818 121.223 0.063 0.000 2.093 34 L HA -0.179 4.164 4.340 0.005 0.000 0.208 34 L C 2.377 179.272 176.870 0.040 0.000 1.085 34 L CA 1.241 56.106 54.840 0.041 0.000 0.755 34 L CB -0.615 41.467 42.059 0.038 0.000 0.904 34 L HN 0.256 nan 8.230 nan 0.000 0.435 35 Y N 1.372 121.661 120.300 -0.018 0.000 2.145 35 Y HA -0.237 4.317 4.550 0.005 0.000 0.286 35 Y C 2.487 178.378 175.900 -0.014 0.000 1.145 35 Y CA 1.711 59.792 58.100 -0.032 0.000 1.148 35 Y CB -0.124 38.311 38.460 -0.043 0.000 0.981 35 Y HN 0.210 nan 8.280 nan 0.000 0.507 36 N N 0.385 119.154 118.700 0.114 0.000 2.396 36 N HA -0.123 4.620 4.740 0.005 0.000 0.180 36 N C 1.352 176.843 175.510 -0.033 0.000 1.028 36 N CA 1.288 54.377 53.050 0.064 0.000 0.893 36 N CB -0.217 38.349 38.487 0.131 0.000 0.967 36 N HN 0.562 nan 8.380 nan 0.000 0.440 37 E N 0.034 120.206 120.200 -0.046 0.000 2.435 37 E HA -0.015 4.338 4.350 0.005 0.000 0.195 37 E C 0.139 176.680 176.600 -0.097 0.000 1.029 37 E CA 0.103 56.471 56.400 -0.053 0.000 0.865 37 E CB 0.185 29.867 29.700 -0.030 0.000 0.833 37 E HN 0.365 nan 8.360 nan 0.000 0.510 38 T N -0.721 113.726 114.554 -0.178 0.000 2.926 38 T HA 0.193 4.547 4.350 0.005 0.000 0.307 38 T C 0.564 175.164 174.700 -0.166 0.000 1.059 38 T CA -0.459 61.523 62.100 -0.197 0.000 1.122 38 T CB 0.782 69.466 68.868 -0.306 0.000 0.972 38 T HN -0.057 nan 8.240 nan 0.000 0.545 39 L N 2.716 123.856 121.223 -0.137 0.000 2.464 39 L HA 0.199 4.542 4.340 0.005 0.000 0.264 39 L C 2.253 179.028 176.870 -0.158 0.000 1.199 39 L CA -0.850 53.921 54.840 -0.116 0.000 0.818 39 L CB 0.306 42.309 42.059 -0.093 0.000 1.102 39 L HN 0.841 nan 8.230 nan 0.000 0.473 40 E N 0.291 120.427 120.200 -0.106 0.000 2.331 40 E HA -0.207 4.146 4.350 0.005 0.000 0.199 40 E C 1.234 177.622 176.600 -0.354 0.000 1.008 40 E CA 1.759 58.097 56.400 -0.103 0.000 0.843 40 E CB -0.533 29.177 29.700 0.017 0.000 0.761 40 E HN 0.864 nan 8.360 nan 0.000 0.507 41 T N -1.866 112.472 114.554 -0.359 0.000 3.040 41 T HA 0.130 4.483 4.350 0.005 0.000 0.250 41 T C 0.763 175.139 174.700 -0.541 0.000 1.058 41 T CA -0.286 61.530 62.100 -0.473 0.000 0.988 41 T CB -0.017 68.761 68.868 -0.151 0.000 0.993 41 T HN 0.084 nan 8.240 nan 0.000 0.519 42 E N 1.269 121.212 120.200 -0.428 0.000 2.261 42 E HA 0.182 4.535 4.350 0.005 0.000 0.308 42 E C -0.166 176.336 176.600 -0.163 0.000 1.400 42 E CA -0.376 55.886 56.400 -0.230 0.000 1.542 42 E CB -0.090 29.516 29.700 -0.156 0.000 1.369 42 E HN 0.525 nan 8.360 nan 0.000 0.493 43 Y N 0.566 120.905 120.300 0.066 0.000 2.181 43 Y HA -0.204 4.350 4.550 0.005 0.000 0.288 43 Y C 1.851 177.805 175.900 0.091 0.000 1.146 43 Y CA 1.020 59.188 58.100 0.113 0.000 1.164 43 Y CB 0.008 38.516 38.460 0.080 0.000 0.982 43 Y HN 0.261 nan 8.280 nan 0.000 0.515 44 D N -0.184 120.336 120.400 0.200 0.000 2.123 44 D HA -0.125 4.518 4.640 0.005 0.000 0.200 44 D C 2.084 178.434 176.300 0.083 0.000 0.976 44 D CA 1.114 55.189 54.000 0.126 0.000 0.831 44 D CB -0.289 40.566 40.800 0.090 0.000 0.974 44 D HN 0.229 nan 8.370 nan 0.000 0.469 45 K N 0.894 121.323 120.400 0.048 0.000 2.074 45 K HA -0.151 4.172 4.320 0.005 0.000 0.209 45 K C 2.107 178.728 176.600 0.035 0.000 1.048 45 K CA 1.146 57.445 56.287 0.019 0.000 0.926 45 K CB 0.154 32.642 32.500 -0.020 0.000 0.713 45 K HN -0.028 nan 8.250 nan 0.000 0.444 46 R N -0.341 120.184 120.500 0.043 0.000 2.073 46 R HA -0.093 4.250 4.340 0.005 0.000 0.234 46 R C 2.392 178.822 176.300 0.217 0.000 1.134 46 R CA 2.037 58.218 56.100 0.134 0.000 0.952 46 R CB -0.568 29.788 30.300 0.093 0.000 0.850 46 R HN 0.288 nan 8.270 nan 0.000 0.433 47 T N -0.086 114.567 114.554 0.164 0.000 2.684 47 T HA -0.133 4.220 4.350 0.005 0.000 0.267 47 T C 1.923 176.645 174.700 0.037 0.000 1.036 47 T CA 1.489 63.653 62.100 0.107 0.000 1.148 47 T CB -0.617 68.321 68.868 0.116 0.000 0.863 47 T HN 0.541 nan 8.240 nan 0.000 0.436 48 G N 1.309 110.135 108.800 0.043 0.000 2.446 48 G HA2 -0.156 3.807 3.960 0.005 0.000 0.217 48 G HA3 -0.156 3.807 3.960 0.005 0.000 0.217 48 G C 1.520 176.412 174.900 -0.014 0.000 1.168 48 G CA 0.560 45.669 45.100 0.015 0.000 0.771 48 G HN 0.436 nan 8.290 nan 0.000 0.551 49 L N -0.092 121.138 121.223 0.011 0.000 2.083 49 L HA 0.022 4.365 4.340 0.005 0.000 0.209 49 L C 2.913 179.684 176.870 -0.166 0.000 1.083 49 L CA 0.512 55.348 54.840 -0.007 0.000 0.752 49 L CB -0.274 41.861 42.059 0.127 0.000 0.899 49 L HN 0.197 nan 8.230 nan 0.000 0.433 50 L N -0.609 120.446 121.223 -0.280 0.000 2.093 50 L HA -0.207 4.136 4.340 0.005 0.000 0.208 50 L C 2.507 179.059 176.870 -0.529 0.000 1.085 50 L CA 1.302 55.736 54.840 -0.677 0.000 0.755 50 L CB -0.449 41.185 42.059 -0.708 0.000 0.904 50 L HN 0.218 nan 8.230 nan 0.000 0.435 51 K N -0.148 120.114 120.400 -0.230 0.000 2.217 51 K HA -0.195 4.128 4.320 0.005 0.000 0.202 51 K C 1.964 178.520 176.600 -0.074 0.000 1.051 51 K CA 0.995 57.218 56.287 -0.106 0.000 0.952 51 K CB 0.046 32.522 32.500 -0.039 0.000 0.736 51 K HN 0.306 nan 8.250 nan 0.000 0.453 52 E N 0.845 120.992 120.200 -0.089 0.000 2.072 52 E HA -0.168 4.185 4.350 0.005 0.000 0.190 52 E C 1.959 178.534 176.600 -0.042 0.000 0.982 52 E CA 0.537 56.910 56.400 -0.045 0.000 0.803 52 E CB 0.117 29.797 29.700 -0.034 0.000 0.755 52 E HN 0.074 nan 8.360 nan 0.000 0.453 53 L N 0.405 121.546 121.223 -0.137 0.000 2.027 53 L HA 0.035 4.379 4.340 0.005 0.000 0.206 53 L C 0.312 177.230 176.870 0.080 0.000 1.074 53 L CA 1.224 56.006 54.840 -0.096 0.000 0.745 53 L CB -0.347 41.536 42.059 -0.293 0.000 0.898 53 L HN -0.009 nan 8.230 nan 0.000 0.433 54 F N -0.384 119.501 119.950 -0.108 0.000 2.406 54 F HA 0.359 4.890 4.527 0.006 0.000 0.327 54 F C 1.768 177.476 175.800 -0.152 0.000 1.153 54 F CA -0.841 57.058 58.000 -0.169 0.000 1.218 54 F CB -0.116 38.738 39.000 -0.243 0.000 1.215 54 F HN -0.007 nan 8.300 nan 0.000 0.570 55 G N 0.384 109.122 108.800 -0.102 0.000 2.404 55 G HA2 0.069 4.032 3.960 0.005 0.000 0.215 55 G HA3 0.069 4.032 3.960 0.005 0.000 0.215 55 G C 0.033 174.917 174.900 -0.026 0.000 1.174 55 G CA 1.055 46.042 45.100 -0.189 0.000 0.780 55 G HN 0.701 nan 8.290 nan 0.000 0.537 56 S N -1.726 113.940 115.700 -0.056 0.000 2.570 56 S HA 0.651 5.124 4.470 0.005 0.000 0.270 56 S C -0.742 173.891 174.600 0.054 0.000 1.149 56 S CA 0.191 58.456 58.200 0.107 0.000 0.837 56 S CB 2.037 65.387 63.200 0.250 0.000 1.124 56 S HN 0.851 nan 8.310 nan 0.000 0.465 57 T N -1.160 113.428 114.554 0.056 0.000 2.812 57 T HA 0.852 5.205 4.350 0.005 0.000 0.294 57 T C 0.587 175.307 174.700 0.033 0.000 1.159 57 T CA -0.317 61.805 62.100 0.037 0.000 1.008 57 T CB 0.965 69.869 68.868 0.059 0.000 1.289 57 T HN 1.308 nan 8.240 nan 0.000 0.514 58 G N -0.138 108.679 108.800 0.029 0.000 2.494 58 G HA2 0.405 4.369 3.960 0.005 0.000 0.270 58 G HA3 0.405 4.369 3.960 0.005 0.000 0.270 58 G C 0.623 175.540 174.900 0.028 0.000 1.423 58 G CA -0.435 44.679 45.100 0.024 0.000 1.055 58 G HN 0.780 nan 8.290 nan 0.000 0.536 59 E N -0.068 120.144 120.200 0.020 0.000 2.107 59 E HA -0.020 4.333 4.350 0.005 0.000 0.191 59 E C 0.809 177.429 176.600 0.034 0.000 0.982 59 E CA 0.847 57.261 56.400 0.023 0.000 0.809 59 E CB 0.138 29.847 29.700 0.014 0.000 0.756 59 E HN 0.284 nan 8.360 nan 0.000 0.459 60 R N 0.238 120.760 120.500 0.038 0.000 2.686 60 R HA 0.630 4.973 4.340 0.005 0.000 0.286 60 R C -0.414 175.949 176.300 0.105 0.000 0.969 60 R CA -0.464 55.672 56.100 0.059 0.000 0.898 60 R CB 1.915 32.234 30.300 0.031 0.000 1.183 60 R HN -0.028 nan 8.270 nan 0.000 0.456 61 L N -0.936 120.383 121.223 0.161 0.000 2.582 61 L HA 0.731 5.074 4.340 0.005 0.000 0.257 61 L C -1.640 175.431 176.870 0.334 0.000 0.974 61 L CA -1.024 53.969 54.840 0.255 0.000 0.851 61 L CB 2.148 44.378 42.059 0.285 0.000 1.424 61 L HN 0.586 nan 8.230 nan 0.000 0.412 62 F N 2.512 122.562 119.950 0.167 0.000 2.588 62 F HA 0.787 5.317 4.527 0.005 0.000 0.314 62 F C -1.634 174.223 175.800 0.095 0.000 1.134 62 F CA -0.511 57.600 58.000 0.185 0.000 0.961 62 F CB 1.785 40.931 39.000 0.243 0.000 1.239 62 F HN 0.431 nan 8.300 nan 0.000 0.448 63 I N 5.253 125.458 120.570 -0.608 0.000 2.466 63 I HA 0.289 4.463 4.170 0.005 0.000 0.289 63 I C -0.673 175.041 176.117 -0.672 0.000 1.026 63 I CA -0.924 60.026 61.300 -0.582 0.000 1.078 63 I CB 1.818 39.553 38.000 -0.442 0.000 1.249 63 I HN 0.421 nan 8.210 nan 0.000 0.429 64 E N 7.030 126.911 120.200 -0.532 0.000 2.324 64 E HA 0.221 4.574 4.350 0.005 0.000 0.271 64 E C -2.289 174.337 176.600 0.043 0.000 1.028 64 E CA -1.605 54.636 56.400 -0.266 0.000 0.890 64 E CB 0.618 30.052 29.700 -0.443 0.000 1.004 64 E HN 0.211 nan 8.360 nan 0.000 0.431 65 P HA -0.048 nan 4.420 nan 0.000 0.267 65 P C -0.224 177.251 177.300 0.292 0.000 1.201 65 P CA 0.170 63.411 63.100 0.234 0.000 0.775 65 P CB 0.555 32.335 31.700 0.133 0.000 0.854 66 N N 1.288 120.130 118.700 0.237 0.000 2.515 66 N HA 0.377 5.120 4.740 0.005 0.000 0.279 66 N C -0.831 174.826 175.510 0.246 0.000 1.164 66 N CA -0.056 53.117 53.050 0.205 0.000 0.982 66 N CB 0.277 38.839 38.487 0.125 0.000 1.170 66 N HN 0.321 nan 8.380 nan 0.000 0.474 67 F N 1.234 121.238 119.950 0.090 0.000 2.561 67 F HA 0.557 5.087 4.527 0.005 0.000 0.321 67 F C -0.624 175.179 175.800 0.005 0.000 1.065 67 F CA -0.755 57.261 58.000 0.026 0.000 0.934 67 F CB 1.218 40.197 39.000 -0.036 0.000 1.215 67 F HN 0.200 nan 8.300 nan 0.000 0.471 68 R N 3.729 123.611 120.500 -1.031 0.000 2.673 68 R HA 0.682 5.025 4.340 0.005 0.000 0.281 68 R C -1.400 174.320 176.300 -0.967 0.000 0.991 68 R CA -0.571 55.103 56.100 -0.710 0.000 0.896 68 R CB 1.018 31.088 30.300 -0.382 0.000 1.201 68 R HN 0.984 nan 8.270 nan 0.000 0.457 69 C N -1.545 117.468 119.300 -0.479 0.000 3.336 69 C HA 0.544 5.008 4.460 0.005 0.000 0.339 69 C C 0.323 175.193 174.990 -0.200 0.000 1.468 69 C CA -0.675 58.167 59.018 -0.293 0.000 1.287 69 C CB 1.694 29.388 27.740 -0.076 0.000 1.682 69 C HN 0.764 nan 8.230 nan 0.000 0.451 70 D N -1.003 119.284 120.400 -0.188 0.000 2.369 70 D HA 0.164 4.807 4.640 0.005 0.000 0.231 70 D C 1.059 177.006 176.300 -0.589 0.000 0.967 70 D CA 1.617 55.410 54.000 -0.345 0.000 0.905 70 D CB 0.089 40.735 40.800 -0.257 0.000 1.044 70 D HN 0.775 nan 8.370 nan 0.000 0.487 71 Y N -1.032 119.145 120.300 -0.206 0.000 2.652 71 Y HA 0.290 4.843 4.550 0.005 0.000 0.275 71 Y C 1.913 177.630 175.900 -0.305 0.000 1.133 71 Y CA 0.479 58.361 58.100 -0.362 0.000 1.246 71 Y CB 0.787 38.777 38.460 -0.784 0.000 1.334 71 Y HN 0.076 nan 8.280 nan 0.000 0.493 72 G N 0.747 109.514 108.800 -0.055 0.000 3.329 72 G HA2 -0.475 3.488 3.960 0.005 0.000 0.220 72 G HA3 -0.475 3.488 3.960 0.005 0.000 0.220 72 G C 1.146 176.071 174.900 0.043 0.000 1.358 72 G CA 0.722 45.887 45.100 0.109 0.000 0.856 72 G HN 0.477 nan 8.290 nan 0.000 0.551 73 Y N 1.501 121.853 120.300 0.087 0.000 2.483 73 Y HA 0.228 4.781 4.550 0.005 0.000 0.291 73 Y C 1.981 177.816 175.900 -0.110 0.000 1.143 73 Y CA 1.276 59.372 58.100 -0.007 0.000 1.289 73 Y CB -0.595 37.881 38.460 0.027 0.000 0.983 73 Y HN 0.291 nan 8.280 nan 0.000 0.556 74 N N 0.819 119.409 118.700 -0.182 0.000 2.461 74 N HA 0.115 4.859 4.740 0.005 0.000 0.188 74 N C -0.292 175.090 175.510 -0.214 0.000 1.134 74 N CA 0.318 53.312 53.050 -0.094 0.000 0.878 74 N CB 0.112 38.516 38.487 -0.138 0.000 0.972 74 N HN 0.387 nan 8.380 nan 0.000 0.456 75 I N 1.368 121.691 120.570 -0.413 0.000 2.331 75 I HA 0.100 4.273 4.170 0.005 0.000 0.292 75 I C -0.145 175.483 176.117 -0.814 0.000 0.998 75 I CA -0.285 60.664 61.300 -0.585 0.000 1.267 75 I CB 0.722 38.182 38.000 -0.901 0.000 1.386 75 I HN -0.048 nan 8.210 nan 0.000 0.476 76 H N 6.093 124.961 119.070 -0.337 0.000 2.727 76 H HA 0.459 5.018 4.556 0.005 0.000 0.330 76 H C -0.829 174.304 175.328 -0.324 0.000 0.986 76 H CA -0.613 55.286 56.048 -0.248 0.000 1.251 76 H CB 1.958 31.638 29.762 -0.135 0.000 1.493 76 H HN 0.393 nan 8.280 nan 0.000 0.515 77 V N 0.886 120.630 119.914 -0.284 0.000 2.715 77 V HA 0.852 4.975 4.120 0.005 0.000 0.310 77 V C 0.589 176.610 176.094 -0.120 0.000 1.054 77 V CA -0.708 61.379 62.300 -0.357 0.000 0.928 77 V CB 1.680 32.957 31.823 -0.911 0.000 1.007 77 V HN 0.755 nan 8.190 nan 0.000 0.437 78 G N 1.821 110.601 108.800 -0.034 0.000 2.494 78 G HA2 0.413 4.376 3.960 0.005 0.000 0.270 78 G HA3 0.413 4.376 3.960 0.005 0.000 0.270 78 G C -0.178 174.736 174.900 0.024 0.000 1.423 78 G CA -0.639 44.483 45.100 0.035 0.000 1.055 78 G HN 0.825 nan 8.290 nan 0.000 0.536 79 E N 0.168 120.351 120.200 -0.029 0.000 2.392 79 E HA 0.030 4.383 4.350 0.005 0.000 0.264 79 E C 0.004 176.483 176.600 -0.201 0.000 1.024 79 E CA 0.177 56.510 56.400 -0.112 0.000 0.903 79 E CB 0.286 29.884 29.700 -0.170 0.000 0.963 79 E HN 0.514 nan 8.360 nan 0.000 0.432 80 N N 0.737 119.363 118.700 -0.123 0.000 2.727 80 N HA -0.255 4.488 4.740 0.005 0.000 0.251 80 N C -0.953 174.508 175.510 -0.082 0.000 1.040 80 N CA 0.101 53.074 53.050 -0.129 0.000 0.712 80 N CB -1.318 37.012 38.487 -0.262 0.000 0.912 80 N HN 0.348 nan 8.380 nan 0.000 0.545 81 F N 1.581 121.477 119.950 -0.090 0.000 2.427 81 F HA 0.549 5.079 4.527 0.005 0.000 0.352 81 F C -0.165 175.661 175.800 0.043 0.000 1.100 81 F CA -0.708 57.257 58.000 -0.060 0.000 1.191 81 F CB 0.460 39.444 39.000 -0.028 0.000 1.128 81 F HN 0.106 nan 8.300 nan 0.000 0.533 82 F N 8.705 128.124 119.950 -0.886 0.000 2.529 82 F HA 0.590 5.119 4.527 0.005 0.000 0.320 82 F C -1.429 173.899 175.800 -0.787 0.000 1.118 82 F CA -0.968 56.668 58.000 -0.608 0.000 0.915 82 F CB 1.418 40.245 39.000 -0.288 0.000 1.161 82 F HN 0.516 nan 8.300 nan 0.000 0.445 83 M N 6.370 125.116 119.600 -1.423 0.000 2.263 83 M HA 0.349 4.832 4.480 0.005 0.000 0.295 83 M C -1.326 174.276 176.300 -1.162 0.000 1.028 83 M CA -0.582 54.072 55.300 -1.077 0.000 0.921 83 M CB 1.214 33.531 32.600 -0.472 0.000 1.601 83 M HN 0.705 nan 8.290 nan 0.000 0.440 84 N N 2.064 120.223 118.700 -0.901 0.000 2.322 84 N HA 0.331 5.074 4.740 0.005 0.000 0.270 84 N C -0.966 174.412 175.510 -0.220 0.000 1.286 84 N CA 0.031 52.767 53.050 -0.524 0.000 0.948 84 N CB 0.428 38.848 38.487 -0.111 0.000 1.164 84 N HN 0.501 nan 8.380 nan 0.000 0.551 85 F N 1.008 120.991 119.950 0.056 0.000 2.635 85 F HA -0.048 4.482 4.527 0.005 0.000 0.379 85 F C 1.169 177.014 175.800 0.076 0.000 1.094 85 F CA 0.625 58.670 58.000 0.075 0.000 1.300 85 F CB -0.100 38.957 39.000 0.095 0.000 1.035 85 F HN 0.418 nan 8.300 nan 0.000 0.581 86 D N 0.192 120.759 120.400 0.279 0.000 2.873 86 D HA -0.124 4.520 4.640 0.005 0.000 0.228 86 D C 0.271 176.660 176.300 0.147 0.000 1.122 86 D CA 0.957 55.073 54.000 0.194 0.000 0.758 86 D CB -1.367 39.545 40.800 0.186 0.000 1.094 86 D HN 0.807 nan 8.370 nan 0.000 0.434 87 G N -0.928 107.949 108.800 0.129 0.000 2.477 87 G HA2 0.618 4.581 3.960 0.005 0.000 0.304 87 G HA3 0.618 4.581 3.960 0.005 0.000 0.304 87 G C -0.222 174.563 174.900 -0.192 0.000 1.175 87 G CA -0.430 44.705 45.100 0.059 0.000 0.907 87 G HN 0.174 nan 8.290 nan 0.000 0.509 88 V N 1.163 120.877 119.914 -0.333 0.000 2.668 88 V HA 0.404 4.527 4.120 0.005 0.000 0.304 88 V C -0.607 175.260 176.094 -0.379 0.000 1.071 88 V CA -0.433 61.541 62.300 -0.543 0.000 0.894 88 V CB 1.730 33.049 31.823 -0.840 0.000 1.008 88 V HN 0.648 nan 8.190 nan 0.000 0.425 89 I N 5.609 125.970 120.570 -0.350 0.000 2.439 89 I HA 0.410 4.583 4.170 0.005 0.000 0.283 89 I C -0.598 175.455 176.117 -0.107 0.000 1.023 89 I CA -0.412 60.797 61.300 -0.151 0.000 1.100 89 I CB 1.771 39.743 38.000 -0.047 0.000 1.238 89 I HN 0.362 nan 8.210 nan 0.000 0.445 90 L N 6.402 127.627 121.223 0.004 0.000 2.334 90 L HA 0.221 4.564 4.340 0.005 0.000 0.286 90 L C -0.090 176.795 176.870 0.025 0.000 1.108 90 L CA -0.342 54.510 54.840 0.020 0.000 0.875 90 L CB 0.010 42.111 42.059 0.070 0.000 1.246 90 L HN 0.622 nan 8.230 nan 0.000 0.439 91 D N 2.954 123.359 120.400 0.009 0.000 2.970 91 D HA 0.053 4.696 4.640 0.005 0.000 0.282 91 D C 0.967 177.290 176.300 0.038 0.000 1.291 91 D CA -0.433 53.563 54.000 -0.007 0.000 0.967 91 D CB 1.095 41.854 40.800 -0.067 0.000 1.017 91 D HN 0.154 nan 8.370 nan 0.000 0.512 92 V N -0.189 119.756 119.914 0.051 0.000 2.358 92 V HA -0.123 4.000 4.120 0.005 0.000 0.246 92 V C 1.264 177.257 176.094 -0.168 0.000 1.047 92 V CA 1.064 63.354 62.300 -0.017 0.000 1.035 92 V CB -0.012 31.847 31.823 0.060 0.000 0.658 92 V HN 0.569 nan 8.190 nan 0.000 0.452 93 C N -1.075 118.173 119.300 -0.086 0.000 2.451 93 C HA 0.396 4.859 4.460 0.005 0.000 0.391 93 C C 0.496 175.459 174.990 -0.045 0.000 1.286 93 C CA -1.174 57.799 59.018 -0.074 0.000 1.935 93 C CB 0.942 28.657 27.740 -0.042 0.000 2.188 93 C HN 0.425 nan 8.230 nan 0.000 0.523 94 E N 0.496 120.686 120.200 -0.016 0.000 2.376 94 E HA 0.264 4.617 4.350 0.005 0.000 0.266 94 E C -1.115 175.486 176.600 0.003 0.000 1.009 94 E CA 0.160 56.575 56.400 0.026 0.000 0.902 94 E CB 0.585 30.307 29.700 0.036 0.000 0.972 94 E HN 0.330 nan 8.360 nan 0.000 0.439 95 V N 5.162 125.073 119.914 -0.005 0.000 2.334 95 V HA 0.275 4.398 4.120 0.005 0.000 0.281 95 V C -0.054 176.016 176.094 -0.039 0.000 1.016 95 V CA -0.542 61.730 62.300 -0.047 0.000 0.832 95 V CB 1.028 32.789 31.823 -0.102 0.000 0.999 95 V HN 0.559 nan 8.190 nan 0.000 0.439 96 R N 5.511 125.990 120.500 -0.034 0.000 2.360 96 R HA 0.686 5.029 4.340 0.005 0.000 0.318 96 R C -1.120 175.138 176.300 -0.069 0.000 0.950 96 R CA -0.480 55.598 56.100 -0.037 0.000 0.837 96 R CB 2.016 32.284 30.300 -0.053 0.000 1.165 96 R HN 0.586 nan 8.270 nan 0.000 0.458 97 I N 1.776 122.290 120.570 -0.093 0.000 2.474 97 I HA 0.340 4.513 4.170 0.005 0.000 0.294 97 I C 1.008 177.091 176.117 -0.056 0.000 1.005 97 I CA -0.753 60.506 61.300 -0.069 0.000 1.113 97 I CB 2.076 40.034 38.000 -0.070 0.000 1.289 97 I HN 0.659 nan 8.210 nan 0.000 0.436 98 G N 4.134 112.893 108.800 -0.069 0.000 2.486 98 G HA2 0.137 4.100 3.960 0.005 0.000 0.272 98 G HA3 0.137 4.100 3.960 0.005 0.000 0.272 98 G C -0.383 174.623 174.900 0.176 0.000 1.426 98 G CA -0.332 44.721 45.100 -0.079 0.000 1.058 98 G HN 0.546 nan 8.290 nan 0.000 0.531 99 D N -0.518 120.154 120.400 0.454 0.000 2.313 99 D HA 0.253 4.896 4.640 0.005 0.000 0.247 99 D C 0.324 176.748 176.300 0.207 0.000 1.094 99 D CA -0.003 54.128 54.000 0.218 0.000 0.925 99 D CB 0.367 41.273 40.800 0.177 0.000 1.188 99 D HN 0.490 nan 8.370 nan 0.000 0.430 100 H N -1.541 117.578 119.070 0.082 0.000 2.791 100 H HA -0.196 4.363 4.556 0.005 0.000 0.302 100 H C 0.013 175.322 175.328 -0.032 0.000 1.198 100 H CA 0.174 56.209 56.048 -0.022 0.000 1.145 100 H CB -1.576 28.230 29.762 0.073 0.000 1.385 100 H HN 0.273 nan 8.280 nan 0.000 0.409 101 C N 1.245 120.571 119.300 0.044 0.000 2.585 101 C HA 0.424 4.887 4.460 0.005 0.000 0.406 101 C C 0.509 175.386 174.990 -0.189 0.000 1.312 101 C CA -0.200 58.866 59.018 0.081 0.000 1.924 101 C CB -0.970 26.905 27.740 0.224 0.000 2.578 101 C HN 0.322 nan 8.230 nan 0.000 0.580 102 F N 6.226 126.268 119.950 0.155 0.000 2.460 102 F HA 0.574 5.104 4.527 0.005 0.000 0.341 102 F C 0.330 176.261 175.800 0.218 0.000 1.130 102 F CA -0.427 57.685 58.000 0.187 0.000 0.962 102 F CB 0.916 39.994 39.000 0.130 0.000 1.171 102 F HN 0.326 nan 8.300 nan 0.000 0.436 103 I N 3.077 123.761 120.570 0.191 0.000 2.362 103 I HA 0.432 4.605 4.170 0.005 0.000 0.289 103 I C 0.801 176.982 176.117 0.106 0.000 0.994 103 I CA -0.590 60.776 61.300 0.110 0.000 1.158 103 I CB 1.414 39.383 38.000 -0.053 0.000 1.315 103 I HN 0.686 nan 8.210 nan 0.000 0.451 104 G N 6.949 115.874 108.800 0.208 0.000 2.631 104 G HA2 0.329 4.292 3.960 0.005 0.000 0.271 104 G HA3 0.329 4.292 3.960 0.005 0.000 0.271 104 G C -2.631 172.338 174.900 0.115 0.000 1.302 104 G CA -0.756 44.465 45.100 0.202 0.000 1.002 104 G HN 0.325 nan 8.290 nan 0.000 0.519 105 P HA 0.256 nan 4.420 nan 0.000 0.276 105 P C 0.625 178.016 177.300 0.153 0.000 1.244 105 P CA 0.832 64.043 63.100 0.185 0.000 0.801 105 P CB 1.014 32.897 31.700 0.304 0.000 1.006 106 G N 0.254 109.154 108.800 0.167 0.000 2.203 106 G HA2 -0.200 3.763 3.960 0.005 0.000 0.263 106 G HA3 -0.200 3.763 3.960 0.005 0.000 0.263 106 G C -0.008 174.994 174.900 0.171 0.000 1.012 106 G CA -0.057 45.139 45.100 0.161 0.000 0.749 106 G HN 0.508 nan 8.290 nan 0.000 0.512 107 V N 1.114 121.121 119.914 0.155 0.000 2.583 107 V HA 0.368 4.491 4.120 0.005 0.000 0.287 107 V C 0.619 176.819 176.094 0.178 0.000 1.051 107 V CA -0.368 61.999 62.300 0.112 0.000 1.010 107 V CB 1.189 33.049 31.823 0.061 0.000 0.988 107 V HN 0.410 nan 8.190 nan 0.000 0.478 108 H N 4.972 123.931 119.070 -0.184 0.000 2.505 108 H HA 0.547 5.106 4.556 0.005 0.000 0.338 108 H C -0.837 174.170 175.328 -0.534 0.000 1.057 108 H CA -0.647 55.187 56.048 -0.357 0.000 1.202 108 H CB 2.032 31.512 29.762 -0.469 0.000 1.466 108 H HN 0.451 nan 8.280 nan 0.000 0.499 109 I N 4.279 124.642 120.570 -0.344 0.000 2.418 109 I HA 0.156 4.330 4.170 0.005 0.000 0.287 109 I C -1.136 174.890 176.117 -0.151 0.000 1.008 109 I CA -0.715 60.432 61.300 -0.256 0.000 1.104 109 I CB 0.983 38.927 38.000 -0.093 0.000 1.264 109 I HN 0.418 nan 8.210 nan 0.000 0.438 110 Y N 3.495 123.790 120.300 -0.009 0.000 2.364 110 Y HA 0.340 4.893 4.550 0.005 0.000 0.340 110 Y C 1.183 177.061 175.900 -0.036 0.000 0.975 110 Y CA -1.539 56.545 58.100 -0.025 0.000 1.089 110 Y CB 1.904 40.358 38.460 -0.009 0.000 1.192 110 Y HN 0.613 nan 8.280 nan 0.000 0.454 111 T N -1.831 112.794 114.554 0.118 0.000 2.971 111 T HA 0.507 4.861 4.350 0.005 0.000 0.252 111 T C 0.732 175.417 174.700 -0.024 0.000 1.022 111 T CA 0.203 62.324 62.100 0.034 0.000 0.980 111 T CB -0.002 68.870 68.868 0.008 0.000 1.044 111 T HN 0.568 nan 8.240 nan 0.000 0.501 112 A N 1.185 123.985 122.820 -0.034 0.000 2.401 112 A HA 0.651 4.974 4.320 0.005 0.000 0.259 112 A C 0.278 177.719 177.584 -0.239 0.000 1.103 112 A CA -0.131 51.832 52.037 -0.123 0.000 0.789 112 A CB 0.368 19.309 19.000 -0.098 0.000 1.035 112 A HN 0.405 nan 8.150 nan 0.000 0.491 113 T N 0.887 115.193 114.554 -0.413 0.000 2.792 113 T HA 0.555 4.908 4.350 0.005 0.000 0.303 113 T C -1.359 172.964 174.700 -0.627 0.000 1.310 113 T CA -0.619 61.197 62.100 -0.473 0.000 1.007 113 T CB 0.955 69.527 68.868 -0.494 0.000 1.335 113 T HN 0.741 nan 8.240 nan 0.000 0.504 114 H N 0.465 119.390 119.070 -0.242 0.000 2.797 114 H HA 0.430 4.989 4.556 0.005 0.000 0.372 114 H C -2.465 172.912 175.328 0.081 0.000 1.168 114 H CA -1.611 54.395 56.048 -0.071 0.000 1.163 114 H CB 1.694 31.422 29.762 -0.056 0.000 1.778 114 H HN 0.386 nan 8.280 nan 0.000 0.551 115 P HA -0.009 nan 4.420 nan 0.000 0.265 115 P C 1.050 178.439 177.300 0.148 0.000 1.187 115 P CA 0.127 63.370 63.100 0.238 0.000 0.766 115 P CB 0.970 32.770 31.700 0.167 0.000 0.820 116 L N 0.968 122.260 121.223 0.116 0.000 2.027 116 L HA -0.114 4.229 4.340 0.005 0.000 0.206 116 L C 1.008 177.902 176.870 0.041 0.000 1.074 116 L CA 1.105 55.984 54.840 0.065 0.000 0.745 116 L CB -0.536 41.559 42.059 0.060 0.000 0.898 116 L HN 0.456 nan 8.230 nan 0.000 0.433 117 D N 0.190 120.621 120.400 0.052 0.000 2.493 117 D HA -0.049 4.594 4.640 0.005 0.000 0.240 117 D C -1.385 174.927 176.300 0.019 0.000 1.142 117 D CA -0.979 53.049 54.000 0.046 0.000 0.872 117 D CB 0.981 41.825 40.800 0.072 0.000 1.173 117 D HN -0.028 nan 8.370 nan 0.000 0.467 118 P HA -0.149 nan 4.420 nan 0.000 0.219 118 P C 0.608 177.817 177.300 -0.152 0.000 1.150 118 P CA 1.368 64.395 63.100 -0.122 0.000 0.814 118 P CB 0.113 31.690 31.700 -0.205 0.000 0.787 119 H N 0.344 119.415 119.070 0.002 0.000 2.357 119 H HA -0.042 4.517 4.556 0.005 0.000 0.301 119 H C 2.180 177.513 175.328 0.008 0.000 1.082 119 H CA 1.509 57.558 56.048 0.002 0.000 1.342 119 H CB -0.373 29.390 29.762 0.002 0.000 1.389 119 H HN 0.254 nan 8.280 nan 0.000 0.511 120 E N 0.406 120.682 120.200 0.126 0.000 2.077 120 E HA -0.178 4.175 4.350 0.005 0.000 0.193 120 E C 2.251 178.895 176.600 0.073 0.000 0.989 120 E CA 0.629 57.082 56.400 0.087 0.000 0.800 120 E CB 0.024 29.772 29.700 0.080 0.000 0.746 120 E HN 0.334 nan 8.360 nan 0.000 0.452 121 R N 0.908 121.442 120.500 0.057 0.000 2.066 121 R HA -0.110 4.233 4.340 0.005 0.000 0.232 121 R C 1.692 178.002 176.300 0.016 0.000 1.131 121 R CA 1.435 57.564 56.100 0.048 0.000 0.955 121 R CB 0.028 30.324 30.300 -0.006 0.000 0.851 121 R HN 0.064 nan 8.270 nan 0.000 0.432 122 N N 0.270 118.962 118.700 -0.013 0.000 2.453 122 N HA -0.119 4.624 4.740 0.005 0.000 0.183 122 N C 1.565 177.080 175.510 0.008 0.000 1.041 122 N CA 1.308 54.346 53.050 -0.020 0.000 0.900 122 N CB -0.082 38.379 38.487 -0.043 0.000 0.961 122 N HN 0.331 nan 8.380 nan 0.000 0.443 123 S N -0.665 115.052 115.700 0.028 0.000 2.442 123 S HA -0.016 4.457 4.470 0.005 0.000 0.236 123 S C 1.664 176.272 174.600 0.014 0.000 1.007 123 S CA 1.246 59.462 58.200 0.028 0.000 0.965 123 S CB -0.339 62.882 63.200 0.035 0.000 0.773 123 S HN 0.435 nan 8.310 nan 0.000 0.504 124 G N 0.392 109.203 108.800 0.017 0.000 2.175 124 G HA2 -0.207 3.756 3.960 0.005 0.000 0.244 124 G HA3 -0.207 3.756 3.960 0.005 0.000 0.244 124 G C -0.057 174.820 174.900 -0.039 0.000 0.982 124 G CA 0.120 45.223 45.100 0.005 0.000 0.641 124 G HN 0.558 nan 8.290 nan 0.000 0.527 125 L N 1.235 122.437 121.223 -0.034 0.000 2.367 125 L HA 0.534 4.877 4.340 0.005 0.000 0.275 125 L C 0.725 177.532 176.870 -0.105 0.000 1.129 125 L CA 0.015 54.798 54.840 -0.094 0.000 0.839 125 L CB 0.629 42.674 42.059 -0.024 0.000 1.133 125 L HN 0.321 nan 8.230 nan 0.000 0.453 126 E N 2.438 122.439 120.200 -0.332 0.000 2.404 126 E HA 0.632 4.985 4.350 0.005 0.000 0.264 126 E C -1.575 175.002 176.600 -0.038 0.000 0.946 126 E CA -0.754 55.471 56.400 -0.292 0.000 0.806 126 E CB 2.450 31.831 29.700 -0.532 0.000 1.334 126 E HN 0.454 nan 8.360 nan 0.000 0.429 127 Y N -2.312 117.969 120.300 -0.031 0.000 2.744 127 Y HA 0.797 5.349 4.550 0.005 0.000 0.330 127 Y C -0.642 175.344 175.900 0.143 0.000 1.263 127 Y CA -1.096 57.118 58.100 0.189 0.000 1.065 127 Y CB 1.137 39.662 38.460 0.108 0.000 1.306 127 Y HN 0.594 nan 8.280 nan 0.000 0.459 128 G N 0.463 109.359 108.800 0.159 0.000 2.619 128 G HA2 0.670 4.634 3.960 0.005 0.000 0.296 128 G HA3 0.670 4.634 3.960 0.005 0.000 0.296 128 G C -2.140 172.798 174.900 0.064 0.000 1.334 128 G CA -1.504 43.593 45.100 -0.004 0.000 0.934 128 G HN 0.572 nan 8.290 nan 0.000 0.476 129 K N 1.882 122.290 120.400 0.013 0.000 2.471 129 K HA 0.406 4.730 4.320 0.005 0.000 0.252 129 K C -2.692 173.916 176.600 0.013 0.000 0.938 129 K CA -1.669 54.642 56.287 0.039 0.000 0.796 129 K CB 3.275 35.811 32.500 0.059 0.000 1.161 129 K HN 0.319 nan 8.250 nan 0.000 0.425 130 P HA 0.039 nan 4.420 nan 0.000 0.270 130 P C -0.475 176.824 177.300 -0.002 0.000 1.223 130 P CA -0.362 62.735 63.100 -0.005 0.000 0.785 130 P CB 0.769 32.461 31.700 -0.013 0.000 0.923 131 V N 2.236 122.145 119.914 -0.008 0.000 2.555 131 V HA 0.329 4.452 4.120 0.005 0.000 0.302 131 V C 0.143 176.225 176.094 -0.020 0.000 1.038 131 V CA -0.651 61.643 62.300 -0.010 0.000 0.887 131 V CB 2.216 34.033 31.823 -0.010 0.000 0.991 131 V HN 0.251 nan 8.190 nan 0.000 0.434 132 V N 6.207 126.110 119.914 -0.019 0.000 2.531 132 V HA 0.568 4.692 4.120 0.005 0.000 0.301 132 V C -0.510 175.568 176.094 -0.026 0.000 1.034 132 V CA -0.389 61.893 62.300 -0.030 0.000 0.865 132 V CB 1.863 33.668 31.823 -0.030 0.000 0.995 132 V HN 0.682 nan 8.190 nan 0.000 0.424 133 I N 3.525 124.074 120.570 -0.035 0.000 2.466 133 I HA 0.592 4.765 4.170 0.005 0.000 0.289 133 I C 0.967 177.052 176.117 -0.054 0.000 1.026 133 I CA -0.321 60.969 61.300 -0.016 0.000 1.078 133 I CB 2.047 40.057 38.000 0.018 0.000 1.249 133 I HN 0.718 nan 8.210 nan 0.000 0.429 134 G N 4.377 113.150 108.800 -0.044 0.000 2.485 134 G HA2 0.204 4.167 3.960 0.005 0.000 0.260 134 G HA3 0.204 4.167 3.960 0.005 0.000 0.260 134 G C -0.123 174.711 174.900 -0.110 0.000 1.459 134 G CA -0.319 44.708 45.100 -0.122 0.000 1.060 134 G HN 0.540 nan 8.290 nan 0.000 0.546 135 H N 0.454 119.584 119.070 0.101 0.000 2.505 135 H HA 0.176 4.736 4.556 0.005 0.000 0.351 135 H C 0.342 175.762 175.328 0.154 0.000 1.151 135 H CA -0.019 56.105 56.048 0.126 0.000 1.339 135 H CB 0.875 30.707 29.762 0.116 0.000 1.483 135 H HN 0.542 nan 8.280 nan 0.000 0.558 136 N N 0.099 119.001 118.700 0.336 0.000 2.727 136 N HA -0.176 4.567 4.740 0.005 0.000 0.249 136 N C -0.623 175.056 175.510 0.282 0.000 1.048 136 N CA 0.322 53.549 53.050 0.295 0.000 0.714 136 N CB -1.707 36.913 38.487 0.221 0.000 0.959 136 N HN 0.159 nan 8.380 nan 0.000 0.544 137 V N 0.333 120.415 119.914 0.279 0.000 2.509 137 V HA 0.381 4.504 4.120 0.005 0.000 0.284 137 V C 0.222 176.556 176.094 0.400 0.000 1.047 137 V CA -0.636 61.827 62.300 0.271 0.000 0.952 137 V CB 1.574 33.508 31.823 0.185 0.000 0.988 137 V HN 0.390 nan 8.190 nan 0.000 0.469 138 W N 7.127 128.522 121.300 0.158 0.000 2.318 138 W HA 0.636 5.299 4.660 0.006 0.000 0.315 138 W C -0.936 175.647 176.519 0.107 0.000 1.033 138 W CA -1.872 55.574 57.345 0.167 0.000 1.275 138 W CB 0.819 30.345 29.460 0.110 0.000 1.250 138 W HN 0.386 nan 8.180 nan 0.000 0.421 139 I N 7.123 127.871 120.570 0.297 0.000 2.307 139 I HA 0.334 4.507 4.170 0.005 0.000 0.289 139 I C 1.329 177.447 176.117 0.003 0.000 1.021 139 I CA -0.719 60.608 61.300 0.044 0.000 1.224 139 I CB 0.571 38.617 38.000 0.077 0.000 1.376 139 I HN 0.579 nan 8.210 nan 0.000 0.470 140 G N 4.225 112.866 108.800 -0.265 0.000 2.614 140 G HA2 0.320 4.283 3.960 0.005 0.000 0.239 140 G HA3 0.320 4.283 3.960 0.005 0.000 0.239 140 G C 0.523 175.417 174.900 -0.012 0.000 1.240 140 G CA -0.338 44.651 45.100 -0.185 0.000 0.842 140 G HN 0.762 nan 8.290 nan 0.000 0.584 141 G N -0.494 108.346 108.800 0.066 0.000 2.491 141 G HA2 0.351 4.314 3.960 0.005 0.000 0.238 141 G HA3 0.351 4.314 3.960 0.005 0.000 0.238 141 G C 0.858 175.774 174.900 0.027 0.000 1.277 141 G CA -0.216 44.933 45.100 0.080 0.000 0.851 141 G HN 0.774 nan 8.290 nan 0.000 0.573 142 R N -1.241 119.277 120.500 0.029 0.000 3.989 142 R HA -0.180 4.163 4.340 0.005 0.000 0.377 142 R C 0.961 177.232 176.300 -0.049 0.000 1.158 142 R CA 0.888 56.980 56.100 -0.013 0.000 1.035 142 R CB -2.211 28.080 30.300 -0.015 0.000 1.557 142 R HN 1.161 nan 8.270 nan 0.000 0.551 143 A N 0.579 123.372 122.820 -0.045 0.000 2.366 143 A HA 0.484 4.807 4.320 0.005 0.000 0.249 143 A C 0.477 178.008 177.584 -0.088 0.000 1.084 143 A CA 0.009 52.005 52.037 -0.069 0.000 0.794 143 A CB 0.845 19.802 19.000 -0.071 0.000 1.034 143 A HN 0.043 nan 8.150 nan 0.000 0.491 144 V N 2.946 122.797 119.914 -0.106 0.000 2.483 144 V HA 0.328 4.451 4.120 0.005 0.000 0.297 144 V C -0.783 175.226 176.094 -0.142 0.000 1.027 144 V CA -0.463 61.737 62.300 -0.167 0.000 0.855 144 V CB 1.453 33.208 31.823 -0.113 0.000 0.995 144 V HN 0.648 nan 8.190 nan 0.000 0.424 145 I N 4.426 124.877 120.570 -0.197 0.000 2.354 145 I HA 0.411 4.584 4.170 0.005 0.000 0.286 145 I C 0.304 176.372 176.117 -0.080 0.000 1.007 145 I CA -0.574 60.661 61.300 -0.108 0.000 1.167 145 I CB 1.079 39.030 38.000 -0.082 0.000 1.320 145 I HN 0.557 nan 8.210 nan 0.000 0.458 146 N N 7.438 126.144 118.700 0.010 0.000 2.424 146 N HA 0.294 5.037 4.740 0.005 0.000 0.257 146 N C -2.386 173.169 175.510 0.075 0.000 1.250 146 N CA -1.142 51.967 53.050 0.099 0.000 0.946 146 N CB 0.542 39.086 38.487 0.095 0.000 1.175 146 N HN 0.221 nan 8.380 nan 0.000 0.477 147 P HA 0.075 nan 4.420 nan 0.000 0.266 147 P C 0.696 178.017 177.300 0.035 0.000 1.195 147 P CA 0.571 63.699 63.100 0.046 0.000 0.768 147 P CB 0.352 32.056 31.700 0.007 0.000 0.838 148 G N 0.844 109.660 108.800 0.027 0.000 2.176 148 G HA2 -0.213 3.750 3.960 0.005 0.000 0.253 148 G HA3 -0.213 3.750 3.960 0.005 0.000 0.253 148 G C 0.093 175.005 174.900 0.020 0.000 0.979 148 G CA -0.149 44.968 45.100 0.027 0.000 0.641 148 G HN 0.533 nan 8.290 nan 0.000 0.530 149 V N 1.582 121.505 119.914 0.016 0.000 2.614 149 V HA 0.553 4.676 4.120 0.005 0.000 0.291 149 V C 0.755 176.851 176.094 0.004 0.000 1.049 149 V CA 0.608 62.914 62.300 0.010 0.000 1.038 149 V CB 1.539 33.365 31.823 0.005 0.000 0.980 149 V HN 0.289 nan 8.190 nan 0.000 0.481 150 T N 6.335 120.892 114.554 0.006 0.000 2.797 150 T HA 0.627 4.980 4.350 0.005 0.000 0.279 150 T C -0.330 174.374 174.700 0.007 0.000 0.991 150 T CA -0.167 61.935 62.100 0.004 0.000 0.979 150 T CB 0.921 69.793 68.868 0.007 0.000 0.943 150 T HN 0.381 nan 8.240 nan 0.000 0.444 151 I N 2.604 123.177 120.570 0.006 0.000 2.362 151 I HA 0.440 4.613 4.170 0.005 0.000 0.289 151 I C 1.124 177.255 176.117 0.024 0.000 0.994 151 I CA -0.797 60.511 61.300 0.014 0.000 1.158 151 I CB 1.502 39.510 38.000 0.014 0.000 1.315 151 I HN 0.686 nan 8.210 nan 0.000 0.451 152 G N 4.254 113.078 108.800 0.041 0.000 2.636 152 G HA2 0.106 4.069 3.960 0.005 0.000 0.246 152 G HA3 0.106 4.069 3.960 0.005 0.000 0.246 152 G C -0.295 174.650 174.900 0.075 0.000 1.216 152 G CA -0.483 44.653 45.100 0.059 0.000 0.854 152 G HN 0.550 nan 8.290 nan 0.000 0.572 153 D N 0.595 121.049 120.400 0.091 0.000 2.472 153 D HA 0.003 4.646 4.640 0.005 0.000 0.237 153 D C 0.848 177.232 176.300 0.139 0.000 1.141 153 D CA 0.510 54.587 54.000 0.128 0.000 0.875 153 D CB 0.444 41.340 40.800 0.161 0.000 1.192 153 D HN 0.454 nan 8.370 nan 0.000 0.450 154 N N -1.228 117.568 118.700 0.160 0.000 2.909 154 N HA -0.190 4.553 4.740 0.005 0.000 0.242 154 N C -0.207 175.393 175.510 0.149 0.000 0.975 154 N CA 1.081 54.228 53.050 0.161 0.000 0.921 154 N CB -1.521 37.053 38.487 0.145 0.000 1.112 154 N HN 0.538 nan 8.380 nan 0.000 0.581 155 A N 0.364 123.259 122.820 0.125 0.000 2.351 155 A HA 0.574 4.897 4.320 0.005 0.000 0.257 155 A C 0.495 178.131 177.584 0.086 0.000 1.087 155 A CA -0.077 52.006 52.037 0.077 0.000 0.798 155 A CB 0.950 19.974 19.000 0.041 0.000 1.033 155 A HN 0.063 nan 8.150 nan 0.000 0.488 156 V N 3.658 123.581 119.914 0.016 0.000 2.444 156 V HA 0.288 4.412 4.120 0.005 0.000 0.294 156 V C -0.688 175.301 176.094 -0.174 0.000 1.022 156 V CA -0.518 61.754 62.300 -0.047 0.000 0.850 156 V CB 1.420 33.220 31.823 -0.038 0.000 0.992 156 V HN 0.668 nan 8.190 nan 0.000 0.426 157 I N 4.333 124.765 120.570 -0.231 0.000 2.312 157 I HA 0.495 4.668 4.170 0.005 0.000 0.290 157 I C 0.872 176.777 176.117 -0.354 0.000 1.008 157 I CA -0.486 60.676 61.300 -0.229 0.000 1.226 157 I CB 1.042 38.953 38.000 -0.148 0.000 1.371 157 I HN 0.696 nan 8.210 nan 0.000 0.468 158 A N 5.416 128.055 122.820 -0.301 0.000 2.507 158 A HA 0.279 4.602 4.320 0.005 0.000 0.235 158 A C 0.890 178.332 177.584 -0.237 0.000 1.070 158 A CA -0.161 51.693 52.037 -0.305 0.000 0.768 158 A CB -0.047 18.828 19.000 -0.209 0.000 1.011 158 A HN 0.861 nan 8.150 nan 0.000 0.502 159 S N 0.981 116.556 115.700 -0.208 0.000 2.558 159 S HA 0.399 4.872 4.470 0.005 0.000 0.288 159 S C 1.297 175.844 174.600 -0.089 0.000 1.318 159 S CA 0.182 58.312 58.200 -0.116 0.000 1.056 159 S CB 0.407 63.572 63.200 -0.059 0.000 0.853 159 S HN 2.561 nan 8.310 nan 0.000 0.505 160 G N 1.116 109.875 108.800 -0.068 0.000 2.189 160 G HA2 -0.097 3.866 3.960 0.005 0.000 0.267 160 G HA3 -0.097 3.866 3.960 0.005 0.000 0.267 160 G C 0.352 175.211 174.900 -0.068 0.000 0.975 160 G CA 0.147 45.211 45.100 -0.060 0.000 0.644 160 G HN 1.742 nan 8.290 nan 0.000 0.537 161 A N -0.363 122.407 122.820 -0.084 0.000 2.477 161 A HA 0.586 4.910 4.320 0.005 0.000 0.246 161 A C 0.484 178.027 177.584 -0.068 0.000 1.078 161 A CA 0.552 52.541 52.037 -0.081 0.000 0.770 161 A CB 0.877 19.816 19.000 -0.101 0.000 1.011 161 A HN 1.148 nan 8.150 nan 0.000 0.494 162 V N 4.350 124.232 119.914 -0.053 0.000 2.294 162 V HA 0.239 4.362 4.120 0.005 0.000 0.272 162 V C -0.173 175.902 176.094 -0.032 0.000 1.027 162 V CA -0.418 61.859 62.300 -0.038 0.000 0.823 162 V CB 0.991 32.802 31.823 -0.020 0.000 1.030 162 V HN 0.584 nan 8.190 nan 0.000 0.457 163 V N 5.018 124.911 119.914 -0.035 0.000 2.364 163 V HA 0.293 4.417 4.120 0.005 0.000 0.272 163 V C 1.196 177.284 176.094 -0.009 0.000 1.036 163 V CA 0.362 62.644 62.300 -0.031 0.000 0.880 163 V CB 1.236 33.035 31.823 -0.040 0.000 0.991 163 V HN 1.003 nan 8.190 nan 0.000 0.460 164 T N 0.810 115.362 114.554 -0.003 0.000 2.975 164 T HA 0.261 4.614 4.350 0.005 0.000 0.257 164 T C 0.369 175.077 174.700 0.014 0.000 1.003 164 T CA -0.177 61.931 62.100 0.013 0.000 0.932 164 T CB 0.222 69.098 68.868 0.014 0.000 1.087 164 T HN 0.649 nan 8.240 nan 0.000 0.512 165 K N 0.262 120.665 120.400 0.005 0.000 2.469 165 K HA 0.512 4.835 4.320 0.005 0.000 0.268 165 K C -1.802 174.801 176.600 0.005 0.000 1.027 165 K CA -0.827 55.466 56.287 0.009 0.000 0.893 165 K CB 0.920 33.427 32.500 0.011 0.000 1.460 165 K HN -0.225 nan 8.250 nan 0.000 0.449 166 D N 0.891 121.298 120.400 0.012 0.000 2.472 166 D HA 0.114 4.757 4.640 0.005 0.000 0.237 166 D C -0.515 175.789 176.300 0.007 0.000 1.141 166 D CA 0.029 54.037 54.000 0.013 0.000 0.875 166 D CB 0.918 41.732 40.800 0.024 0.000 1.192 166 D HN 0.265 nan 8.370 nan 0.000 0.450 167 V N 4.446 124.363 119.914 0.004 0.000 2.357 167 V HA 0.266 4.389 4.120 0.005 0.000 0.284 167 V C -2.091 174.018 176.094 0.024 0.000 1.018 167 V CA -1.659 60.635 62.300 -0.010 0.000 0.841 167 V CB 1.558 33.364 31.823 -0.029 0.000 0.991 167 V HN 0.412 nan 8.190 nan 0.000 0.437 168 P HA 0.206 nan 4.420 nan 0.000 0.269 168 P C -0.080 177.307 177.300 0.146 0.000 1.209 168 P CA -0.036 63.149 63.100 0.142 0.000 0.776 168 P CB 0.538 32.420 31.700 0.303 0.000 0.876 169 A N 3.329 126.245 122.820 0.160 0.000 2.587 169 A HA -0.019 4.304 4.320 0.005 0.000 0.235 169 A C 1.005 178.736 177.584 0.244 0.000 1.044 169 A CA 0.418 52.552 52.037 0.161 0.000 0.754 169 A CB -0.899 18.184 19.000 0.137 0.000 0.968 169 A HN 0.777 nan 8.150 nan 0.000 0.509 170 N N -1.797 117.023 118.700 0.199 0.000 2.909 170 N HA -0.192 4.551 4.740 0.005 0.000 0.242 170 N C 0.116 175.772 175.510 0.244 0.000 0.975 170 N CA 1.320 54.516 53.050 0.243 0.000 0.921 170 N CB -1.818 36.842 38.487 0.287 0.000 1.112 170 N HN 1.329 nan 8.380 nan 0.000 0.581 171 A N 0.341 123.185 122.820 0.039 0.000 2.303 171 A HA 0.670 4.993 4.320 0.005 0.000 0.317 171 A C 0.409 177.850 177.584 -0.238 0.000 1.149 171 A CA -0.374 51.444 52.037 -0.364 0.000 0.822 171 A CB 1.360 19.971 19.000 -0.649 0.000 1.131 171 A HN 0.010 nan 8.150 nan 0.000 0.493 172 V N 2.986 122.719 119.914 -0.302 0.000 2.370 172 V HA 0.492 4.615 4.120 0.005 0.000 0.279 172 V C 0.121 176.058 176.094 -0.262 0.000 1.029 172 V CA -0.354 61.816 62.300 -0.218 0.000 0.870 172 V CB 0.976 32.703 31.823 -0.160 0.000 0.984 172 V HN 0.915 nan 8.190 nan 0.000 0.451 173 V N 2.328 122.114 119.914 -0.213 0.000 2.715 173 V HA 1.124 5.247 4.120 0.005 0.000 0.310 173 V C 0.128 176.127 176.094 -0.158 0.000 1.054 173 V CA -0.196 61.992 62.300 -0.186 0.000 0.928 173 V CB 1.564 33.292 31.823 -0.158 0.000 1.007 173 V HN 1.002 nan 8.190 nan 0.000 0.437 174 G N 0.287 109.008 108.800 -0.131 0.000 2.660 174 G HA2 0.903 4.866 3.960 0.005 0.000 0.290 174 G HA3 0.903 4.866 3.960 0.005 0.000 0.290 174 G C -0.176 174.673 174.900 -0.085 0.000 1.432 174 G CA 0.086 45.119 45.100 -0.112 0.000 0.807 174 G HN 2.261 nan 8.290 nan 0.000 0.485 175 G N -0.124 108.633 108.800 -0.072 0.000 2.549 175 G HA2 0.350 4.313 3.960 0.005 0.000 0.404 175 G HA3 0.350 4.313 3.960 0.005 0.000 0.404 175 G C -0.982 173.890 174.900 -0.046 0.000 1.292 175 G CA 0.055 45.123 45.100 -0.054 0.000 0.935 175 G HN 1.852 nan 8.290 nan 0.000 0.512 176 N N 1.036 119.715 118.700 -0.035 0.000 2.629 176 N HA 0.522 5.265 4.740 0.005 0.000 0.277 176 N C -2.185 173.314 175.510 -0.018 0.000 1.188 176 N CA -0.874 52.161 53.050 -0.026 0.000 0.835 176 N CB 1.348 39.821 38.487 -0.024 0.000 1.420 176 N HN 0.707 nan 8.380 nan 0.000 0.542 177 P HA 0.348 nan 4.420 nan 0.000 0.271 177 P C -0.344 176.938 177.300 -0.029 0.000 1.218 177 P CA -0.505 62.585 63.100 -0.017 0.000 0.780 177 P CB 0.709 32.404 31.700 -0.009 0.000 0.901 178 A N 3.269 126.066 122.820 -0.038 0.000 2.561 178 A HA 0.269 4.592 4.320 0.005 0.000 0.234 178 A C 0.625 178.175 177.584 -0.056 0.000 1.055 178 A CA 0.240 52.244 52.037 -0.056 0.000 0.756 178 A CB -0.304 18.656 19.000 -0.066 0.000 0.986 178 A HN 0.694 nan 8.150 nan 0.000 0.505 179 K N 0.844 121.201 120.400 -0.071 0.000 2.444 179 K HA 0.677 5.000 4.320 0.005 0.000 0.252 179 K C -1.280 175.245 176.600 -0.126 0.000 0.993 179 K CA -1.007 55.233 56.287 -0.077 0.000 0.847 179 K CB 1.457 33.925 32.500 -0.054 0.000 1.340 179 K HN 0.207 nan 8.250 nan 0.000 0.446 180 V N 3.147 122.964 119.914 -0.161 0.000 2.479 180 V HA 0.005 4.128 4.120 0.005 0.000 0.281 180 V C 1.369 177.323 176.094 -0.233 0.000 1.031 180 V CA -0.000 62.126 62.300 -0.290 0.000 1.038 180 V CB -0.097 31.464 31.823 -0.437 0.000 0.981 180 V HN 0.844 nan 8.190 nan 0.000 0.478 181 I N 2.496 122.924 120.570 -0.235 0.000 3.526 181 I HA 0.357 4.530 4.170 0.005 0.000 0.294 181 I C 0.695 176.721 176.117 -0.153 0.000 1.229 181 I CA 0.210 61.417 61.300 -0.155 0.000 1.408 181 I CB 0.162 38.091 38.000 -0.119 0.000 1.127 181 I HN 0.665 nan 8.210 nan 0.000 0.439 182 K N -0.377 119.877 120.400 -0.242 0.000 2.607 182 K HA 0.421 4.744 4.320 0.005 0.000 0.287 182 K C -2.262 174.144 176.600 -0.322 0.000 0.996 182 K CA -0.747 55.434 56.287 -0.177 0.000 0.876 182 K CB 0.595 33.067 32.500 -0.047 0.000 1.496 182 K HN 0.073 nan 8.250 nan 0.000 0.415 183 W N 1.853 123.160 121.300 0.013 0.000 2.520 183 W HA 0.447 5.108 4.660 0.002 0.000 0.323 183 W C 0.823 177.357 176.519 0.024 0.000 1.062 183 W CA -0.828 56.528 57.345 0.018 0.000 1.215 183 W CB 1.313 30.783 29.460 0.016 0.000 1.340 183 W HN 0.430 nan 8.180 nan 0.000 0.516 184 L N 3.000 124.390 121.223 0.279 0.000 2.013 184 L HA 0.252 4.596 4.340 0.005 0.000 0.204 184 L C 1.222 178.200 176.870 0.181 0.000 1.081 184 L CA 1.632 56.584 54.840 0.187 0.000 0.751 184 L CB -0.945 41.205 42.059 0.153 0.000 0.901 184 L HN 0.494 nan 8.230 nan 0.000 0.440 185 K N 0.000 120.514 120.400 0.189 0.000 2.780 185 K HA 0.000 4.323 4.320 0.005 0.000 0.191 185 K CA 0.000 56.356 56.287 0.115 0.000 0.838 185 K CB 0.000 nan 32.500 nan 0.000 1.064 185 K HN 0.000 nan 8.250 nan 0.000 0.543