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 2efo_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDEIDLRILK ILQYNAKYSL DEIAREIRIP KSTLSYRIKK LEKDGVIKGY DATA SEQUENCE YAYINPASLN LDYIVITSVK AKYGKNAHVE LGNKLAQIPG VWGVYFVLGD DATA SEQUENCE NDFIVMARYK TREEFMEKFL ERVMSIPEVE RTSTQVVVKI IKESPNIVIF 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 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 D N -0.569 119.840 120.400 0.015 0.000 2.636 2 D HA 0.313 4.954 4.640 0.002 0.000 0.275 2 D C 0.385 176.695 176.300 0.016 0.000 1.130 2 D CA -0.563 53.447 54.000 0.017 0.000 1.031 2 D CB 0.592 41.405 40.800 0.022 0.000 1.451 2 D HN 0.532 nan 8.370 nan 0.000 0.505 3 E N -0.124 120.086 120.200 0.017 0.000 2.097 3 E HA -0.177 4.174 4.350 0.002 0.000 0.196 3 E C 1.876 178.486 176.600 0.016 0.000 1.000 3 E CA 1.063 57.473 56.400 0.016 0.000 0.804 3 E CB -0.055 29.654 29.700 0.015 0.000 0.740 3 E HN 0.508 nan 8.360 nan 0.000 0.454 4 I N 1.993 122.574 120.570 0.017 0.000 2.127 4 I HA -0.292 3.879 4.170 0.002 0.000 0.241 4 I C 2.056 178.183 176.117 0.017 0.000 1.075 4 I CA 1.468 62.778 61.300 0.018 0.000 1.334 4 I CB -1.400 36.614 38.000 0.024 0.000 1.040 4 I HN 0.136 nan 8.210 nan 0.000 0.405 5 D N 0.762 121.171 120.400 0.015 0.000 2.133 5 D HA -0.190 4.452 4.640 0.002 0.000 0.195 5 D C 2.451 178.757 176.300 0.010 0.000 0.997 5 D CA 1.026 55.032 54.000 0.009 0.000 0.840 5 D CB -0.204 40.597 40.800 0.003 0.000 0.947 5 D HN 0.314 nan 8.370 nan 0.000 0.452 6 L N 0.479 121.709 121.223 0.012 0.000 2.012 6 L HA -0.192 4.149 4.340 0.002 0.000 0.210 6 L C 2.699 179.580 176.870 0.020 0.000 1.073 6 L CA 1.272 56.121 54.840 0.015 0.000 0.748 6 L CB -0.192 41.879 42.059 0.020 0.000 0.891 6 L HN -0.031 nan 8.230 nan 0.000 0.431 7 R N -0.287 120.224 120.500 0.019 0.000 2.096 7 R HA -0.122 4.219 4.340 0.002 0.000 0.235 7 R C 2.199 178.513 176.300 0.023 0.000 1.127 7 R CA 1.199 57.311 56.100 0.020 0.000 0.968 7 R CB -0.249 30.058 30.300 0.011 0.000 0.861 7 R HN 0.367 nan 8.270 nan 0.000 0.440 8 I N 0.633 121.215 120.570 0.020 0.000 2.202 8 I HA -0.273 3.898 4.170 0.002 0.000 0.242 8 I C 2.160 178.300 176.117 0.038 0.000 1.091 8 I CA 1.294 62.610 61.300 0.026 0.000 1.368 8 I CB -0.298 37.716 38.000 0.023 0.000 1.058 8 I HN 0.145 nan 8.210 nan 0.000 0.410 9 L N 0.682 121.918 121.223 0.022 0.000 2.083 9 L HA -0.220 4.121 4.340 0.002 0.000 0.209 9 L C 2.630 179.505 176.870 0.010 0.000 1.083 9 L CA 1.373 56.218 54.840 0.007 0.000 0.752 9 L CB -0.574 41.477 42.059 -0.013 0.000 0.899 9 L HN 0.224 nan 8.230 nan 0.000 0.433 10 K N 0.681 121.099 120.400 0.029 0.000 2.103 10 K HA -0.187 4.134 4.320 0.002 0.000 0.207 10 K C 2.012 178.710 176.600 0.163 0.000 1.048 10 K CA 1.362 57.685 56.287 0.061 0.000 0.930 10 K CB -0.019 32.530 32.500 0.081 0.000 0.716 10 K HN 0.250 nan 8.250 nan 0.000 0.444 11 I N 0.546 121.202 120.570 0.144 0.000 2.277 11 I HA -0.241 3.930 4.170 0.002 0.000 0.243 11 I C 2.037 178.293 176.117 0.232 0.000 1.094 11 I CA 0.820 62.243 61.300 0.206 0.000 1.393 11 I CB -0.123 37.941 38.000 0.107 0.000 1.078 11 I HN 0.149 nan 8.210 nan 0.000 0.417 12 L N 0.810 122.123 121.223 0.149 0.000 2.191 12 L HA -0.233 4.108 4.340 0.002 0.000 0.212 12 L C 2.718 179.625 176.870 0.062 0.000 1.103 12 L CA 1.341 56.265 54.840 0.140 0.000 0.769 12 L CB -0.668 41.472 42.059 0.135 0.000 0.908 12 L HN 0.460 nan 8.230 nan 0.000 0.438 13 Q N -0.993 118.788 119.800 -0.031 0.000 2.291 13 Q HA -0.209 4.133 4.340 0.002 0.000 0.205 13 Q C 1.745 177.595 176.000 -0.250 0.000 0.970 13 Q CA 1.531 57.222 55.803 -0.186 0.000 0.876 13 Q CB -0.232 28.322 28.738 -0.308 0.000 0.935 13 Q HN 0.424 nan 8.270 nan 0.000 0.455 14 Y N 0.623 120.905 120.300 -0.030 0.000 2.239 14 Y HA 0.194 4.745 4.550 0.002 0.000 0.293 14 Y C 0.547 176.427 175.900 -0.034 0.000 1.126 14 Y CA 0.599 58.675 58.100 -0.040 0.000 1.128 14 Y CB 0.424 38.882 38.460 -0.005 0.000 1.066 14 Y HN 0.185 nan 8.280 nan 0.000 0.516 15 N N -0.723 118.088 118.700 0.184 0.000 2.533 15 N HA 0.416 5.157 4.740 0.002 0.000 0.289 15 N C -0.253 175.275 175.510 0.030 0.000 1.103 15 N CA 0.239 53.285 53.050 -0.005 0.000 0.877 15 N CB 1.523 39.839 38.487 -0.285 0.000 1.419 15 N HN 0.134 nan 8.380 nan 0.000 0.517 16 A N 3.307 126.144 122.820 0.029 0.000 2.178 16 A HA 0.008 4.329 4.320 0.002 0.000 0.211 16 A C 1.205 178.766 177.584 -0.038 0.000 1.157 16 A CA 0.560 52.638 52.037 0.068 0.000 0.780 16 A CB -0.268 18.842 19.000 0.183 0.000 0.828 16 A HN 0.699 nan 8.150 nan 0.000 0.476 17 K N -1.081 119.254 120.400 -0.109 0.000 2.627 17 K HA 0.194 4.515 4.320 0.002 0.000 0.212 17 K C -0.708 175.826 176.600 -0.110 0.000 1.041 17 K CA -0.450 55.765 56.287 -0.121 0.000 1.205 17 K CB -0.362 32.066 32.500 -0.120 0.000 0.936 17 K HN 0.264 nan 8.250 nan 0.000 0.489 18 Y N 1.555 121.844 120.300 -0.018 0.000 2.295 18 Y HA 0.128 4.679 4.550 0.002 0.000 0.331 18 Y C 0.941 176.825 175.900 -0.027 0.000 1.311 18 Y CA -0.816 57.276 58.100 -0.014 0.000 1.430 18 Y CB 1.064 39.522 38.460 -0.003 0.000 1.339 18 Y HN 0.223 nan 8.280 nan 0.000 0.552 19 S N 0.535 116.352 115.700 0.195 0.000 2.608 19 S HA 0.354 4.825 4.470 0.002 0.000 0.291 19 S C 0.847 175.479 174.600 0.053 0.000 1.146 19 S CA -0.828 57.420 58.200 0.081 0.000 1.043 19 S CB 0.854 64.089 63.200 0.058 0.000 1.037 19 S HN 0.686 nan 8.310 nan 0.000 0.520 20 L N 0.702 121.941 121.223 0.027 0.000 2.051 20 L HA -0.218 4.123 4.340 0.002 0.000 0.214 20 L C 2.087 178.960 176.870 0.004 0.000 1.076 20 L CA 1.838 56.687 54.840 0.015 0.000 0.758 20 L CB -0.883 41.184 42.059 0.012 0.000 0.890 20 L HN 0.686 nan 8.230 nan 0.000 0.433 21 D N 0.000 120.404 120.400 0.006 0.000 2.103 21 D HA -0.205 4.436 4.640 0.002 0.000 0.190 21 D C 2.152 178.440 176.300 -0.019 0.000 0.997 21 D CA 1.448 55.447 54.000 -0.002 0.000 0.833 21 D CB -0.085 40.718 40.800 0.004 0.000 0.961 21 D HN 0.338 nan 8.370 nan 0.000 0.447 22 E N -0.166 120.024 120.200 -0.017 0.000 2.070 22 E HA -0.184 4.167 4.350 0.002 0.000 0.197 22 E C 2.336 178.853 176.600 -0.138 0.000 1.004 22 E CA 0.828 57.186 56.400 -0.069 0.000 0.805 22 E CB -0.135 29.544 29.700 -0.035 0.000 0.744 22 E HN 0.376 nan 8.360 nan 0.000 0.451 23 I N 0.853 121.356 120.570 -0.112 0.000 2.286 23 I HA -0.214 3.957 4.170 0.002 0.000 0.245 23 I C 2.612 178.689 176.117 -0.068 0.000 1.104 23 I CA 0.742 61.974 61.300 -0.114 0.000 1.397 23 I CB -0.403 37.568 38.000 -0.049 0.000 1.072 23 I HN 0.071 nan 8.210 nan 0.000 0.417 24 A N 1.072 123.869 122.820 -0.037 0.000 1.883 24 A HA -0.274 4.047 4.320 0.002 0.000 0.217 24 A C 2.469 180.035 177.584 -0.031 0.000 1.186 24 A CA 2.002 54.026 52.037 -0.022 0.000 0.624 24 A CB -0.735 18.260 19.000 -0.009 0.000 0.822 24 A HN 0.349 nan 8.150 nan 0.000 0.444 25 R N -0.547 119.929 120.500 -0.040 0.000 2.096 25 R HA -0.154 4.187 4.340 0.002 0.000 0.235 25 R C 2.188 178.457 176.300 -0.052 0.000 1.127 25 R CA 1.734 57.810 56.100 -0.041 0.000 0.968 25 R CB -0.228 30.046 30.300 -0.042 0.000 0.861 25 R HN 0.734 nan 8.270 nan 0.000 0.440 26 E N 0.032 120.185 120.200 -0.078 0.000 2.107 26 E HA -0.111 4.240 4.350 0.002 0.000 0.191 26 E C 1.681 178.245 176.600 -0.059 0.000 0.982 26 E CA 0.937 57.285 56.400 -0.086 0.000 0.809 26 E CB 0.107 29.722 29.700 -0.142 0.000 0.756 26 E HN 0.409 nan 8.360 nan 0.000 0.459 27 I N 0.092 120.633 120.570 -0.048 0.000 3.419 27 I HA 0.026 4.197 4.170 0.002 0.000 0.286 27 I C 0.111 176.217 176.117 -0.018 0.000 1.268 27 I CA 0.127 61.410 61.300 -0.028 0.000 1.414 27 I CB 0.071 38.059 38.000 -0.019 0.000 1.074 27 I HN 0.020 nan 8.210 nan 0.000 0.457 28 R N 1.774 122.262 120.500 -0.020 0.000 3.261 28 R HA -0.141 4.200 4.340 0.002 0.000 0.257 28 R C -0.759 175.538 176.300 -0.006 0.000 1.014 28 R CA 0.513 56.605 56.100 -0.013 0.000 0.681 28 R CB -2.066 28.226 30.300 -0.012 0.000 1.155 28 R HN 0.560 nan 8.270 nan 0.000 0.424 29 I N -4.729 115.839 120.570 -0.003 0.000 3.102 29 I HA 0.670 4.841 4.170 0.002 0.000 0.310 29 I C -2.605 173.515 176.117 0.006 0.000 1.246 29 I CA -3.256 58.047 61.300 0.005 0.000 0.979 29 I CB 2.247 40.255 38.000 0.013 0.000 1.267 29 I HN -0.291 nan 8.210 nan 0.000 0.451 30 P HA 0.108 nan 4.420 nan 0.000 0.265 30 P C 0.118 177.429 177.300 0.018 0.000 1.193 30 P CA -0.225 62.881 63.100 0.010 0.000 0.765 30 P CB 0.768 32.474 31.700 0.009 0.000 0.823 31 K N 2.095 122.503 120.400 0.014 0.000 2.103 31 K HA -0.157 4.164 4.320 0.002 0.000 0.207 31 K C 1.766 178.385 176.600 0.032 0.000 1.048 31 K CA 2.010 58.309 56.287 0.019 0.000 0.930 31 K CB -0.204 32.303 32.500 0.012 0.000 0.716 31 K HN 0.564 nan 8.250 nan 0.000 0.444 32 S N -0.546 115.173 115.700 0.031 0.000 2.402 32 S HA -0.099 4.372 4.470 0.002 0.000 0.229 32 S C 1.889 176.537 174.600 0.079 0.000 1.021 32 S CA 1.568 59.794 58.200 0.044 0.000 0.974 32 S CB -0.440 62.774 63.200 0.024 0.000 0.800 32 S HN 0.243 nan 8.310 nan 0.000 0.484 33 T N 3.028 117.623 114.554 0.069 0.000 2.770 33 T HA 0.067 4.418 4.350 0.002 0.000 0.263 33 T C 1.706 176.492 174.700 0.144 0.000 1.039 33 T CA 1.221 63.386 62.100 0.108 0.000 1.142 33 T CB -0.630 68.276 68.868 0.064 0.000 0.868 33 T HN 0.328 nan 8.240 nan 0.000 0.435 34 L N 1.526 122.799 121.223 0.083 0.000 1.990 34 L HA -0.081 4.260 4.340 0.002 0.000 0.213 34 L C 2.556 179.465 176.870 0.065 0.000 1.072 34 L CA 2.217 57.094 54.840 0.062 0.000 0.755 34 L CB -1.261 40.820 42.059 0.036 0.000 0.889 34 L HN 0.216 nan 8.230 nan 0.000 0.432 35 S N -1.961 113.781 115.700 0.069 0.000 2.387 35 S HA -0.303 4.168 4.470 0.002 0.000 0.230 35 S C 2.050 176.697 174.600 0.079 0.000 1.035 35 S CA 1.578 59.815 58.200 0.062 0.000 1.014 35 S CB -0.727 62.510 63.200 0.060 0.000 0.836 35 S HN 0.680 nan 8.310 nan 0.000 0.466 36 Y N 1.820 122.127 120.300 0.012 0.000 2.133 36 Y HA 0.015 4.566 4.550 0.002 0.000 0.287 36 Y C 2.362 178.272 175.900 0.016 0.000 1.134 36 Y CA 1.831 59.939 58.100 0.013 0.000 1.133 36 Y CB -0.582 37.884 38.460 0.009 0.000 0.987 36 Y HN 0.162 nan 8.280 nan 0.000 0.502 37 R N 0.109 120.541 120.500 -0.114 0.000 2.091 37 R HA -0.173 4.168 4.340 0.002 0.000 0.238 37 R C 2.329 178.533 176.300 -0.160 0.000 1.136 37 R CA 2.125 58.120 56.100 -0.176 0.000 0.959 37 R CB -0.516 29.783 30.300 -0.001 0.000 0.856 37 R HN 0.426 nan 8.270 nan 0.000 0.437 38 I N 0.826 121.351 120.570 -0.074 0.000 2.226 38 I HA -0.292 3.879 4.170 0.002 0.000 0.245 38 I C 2.136 178.219 176.117 -0.056 0.000 1.100 38 I CA 1.415 62.697 61.300 -0.029 0.000 1.374 38 I CB -0.236 37.778 38.000 0.024 0.000 1.057 38 I HN 0.153 nan 8.210 nan 0.000 0.413 39 K N 0.713 121.055 120.400 -0.098 0.000 2.097 39 K HA -0.227 4.094 4.320 0.002 0.000 0.206 39 K C 2.175 178.681 176.600 -0.156 0.000 1.049 39 K CA 1.258 57.488 56.287 -0.096 0.000 0.933 39 K CB -0.133 32.318 32.500 -0.081 0.000 0.717 39 K HN 0.223 nan 8.250 nan 0.000 0.442 40 K N 1.348 121.568 120.400 -0.300 0.000 2.025 40 K HA -0.101 4.221 4.320 0.002 0.000 0.207 40 K C 2.062 178.574 176.600 -0.148 0.000 1.049 40 K CA 0.983 57.100 56.287 -0.284 0.000 0.933 40 K CB -0.047 32.184 32.500 -0.448 0.000 0.714 40 K HN 0.035 nan 8.250 nan 0.000 0.438 41 L N 0.899 122.049 121.223 -0.123 0.000 2.127 41 L HA -0.212 4.129 4.340 0.002 0.000 0.211 41 L C 2.209 179.039 176.870 -0.066 0.000 1.089 41 L CA 1.455 56.249 54.840 -0.077 0.000 0.757 41 L CB -0.357 41.667 42.059 -0.059 0.000 0.899 41 L HN 0.307 nan 8.230 nan 0.000 0.434 42 E N -0.225 119.941 120.200 -0.057 0.000 2.046 42 E HA -0.154 4.197 4.350 0.002 0.000 0.190 42 E C 2.120 178.696 176.600 -0.040 0.000 0.982 42 E CA 0.636 57.010 56.400 -0.044 0.000 0.800 42 E CB 0.023 29.721 29.700 -0.003 0.000 0.756 42 E HN 0.299 nan 8.360 nan 0.000 0.449 43 K N 1.106 121.480 120.400 -0.042 0.000 2.152 43 K HA -0.148 4.173 4.320 0.002 0.000 0.206 43 K C 1.255 177.838 176.600 -0.029 0.000 1.048 43 K CA 1.192 57.460 56.287 -0.031 0.000 0.933 43 K CB -0.286 32.192 32.500 -0.036 0.000 0.721 43 K HN 0.131 nan 8.250 nan 0.000 0.447 44 D N -0.763 119.614 120.400 -0.039 0.000 2.340 44 D HA 0.073 4.714 4.640 0.002 0.000 0.220 44 D C 0.956 177.239 176.300 -0.027 0.000 1.039 44 D CA 0.832 54.814 54.000 -0.029 0.000 0.866 44 D CB 0.311 41.091 40.800 -0.033 0.000 0.913 44 D HN 0.380 nan 8.370 nan 0.000 0.523 45 G N -0.096 108.683 108.800 -0.035 0.000 2.159 45 G HA2 -0.329 3.632 3.960 0.002 0.000 0.256 45 G HA3 -0.329 3.632 3.960 0.002 0.000 0.256 45 G C 1.247 176.120 174.900 -0.046 0.000 0.977 45 G CA 0.486 45.564 45.100 -0.037 0.000 0.652 45 G HN 0.298 nan 8.290 nan 0.000 0.531 46 V N 0.427 120.310 119.914 -0.052 0.000 2.270 46 V HA 0.115 4.236 4.120 0.002 0.000 0.245 46 V C 1.783 177.823 176.094 -0.090 0.000 1.043 46 V CA 1.816 64.083 62.300 -0.056 0.000 1.014 46 V CB -0.173 31.621 31.823 -0.049 0.000 0.645 46 V HN 0.477 nan 8.190 nan 0.000 0.447 47 I N 0.860 121.360 120.570 -0.117 0.000 2.304 47 I HA 0.165 4.336 4.170 0.002 0.000 0.291 47 I C 0.978 176.967 176.117 -0.213 0.000 1.018 47 I CA 0.047 61.223 61.300 -0.207 0.000 1.260 47 I CB 1.138 39.004 38.000 -0.223 0.000 1.390 47 I HN 0.183 nan 8.210 nan 0.000 0.475 48 K N 4.447 124.705 120.400 -0.238 0.000 2.352 48 K HA 0.324 4.645 4.320 0.002 0.000 0.194 48 K C 0.777 177.236 176.600 -0.235 0.000 1.038 48 K CA -0.030 56.155 56.287 -0.169 0.000 1.023 48 K CB 0.711 33.159 32.500 -0.087 0.000 0.840 48 K HN 0.839 nan 8.250 nan 0.000 0.519 49 G N -0.008 108.494 108.800 -0.497 0.000 2.320 49 G HA2 0.332 4.293 3.960 0.002 0.000 0.296 49 G HA3 0.332 4.293 3.960 0.002 0.000 0.296 49 G C -2.159 172.106 174.900 -1.058 0.000 1.306 49 G CA -0.889 43.860 45.100 -0.585 0.000 0.836 49 G HN 0.014 nan 8.290 nan 0.000 0.517 50 Y N -0.246 119.816 120.300 -0.396 0.000 2.373 50 Y HA 0.675 5.226 4.550 0.002 0.000 0.336 50 Y C -0.466 175.357 175.900 -0.128 0.000 0.979 50 Y CA -0.704 57.212 58.100 -0.307 0.000 1.080 50 Y CB 2.016 40.408 38.460 -0.114 0.000 1.190 50 Y HN 0.557 nan 8.280 nan 0.000 0.446 51 Y N 0.681 121.051 120.300 0.116 0.000 2.562 51 Y HA 0.799 5.350 4.550 0.002 0.000 0.343 51 Y C -0.057 175.891 175.900 0.079 0.000 1.025 51 Y CA -1.902 56.242 58.100 0.074 0.000 1.082 51 Y CB 1.849 40.332 38.460 0.038 0.000 1.264 51 Y HN 0.624 nan 8.280 nan 0.000 0.478 52 A N 1.333 124.296 122.820 0.239 0.000 2.301 52 A HA 0.309 4.630 4.320 0.002 0.000 0.298 52 A C -1.663 176.013 177.584 0.154 0.000 1.185 52 A CA -0.363 51.760 52.037 0.143 0.000 0.830 52 A CB -0.074 18.968 19.000 0.069 0.000 1.112 52 A HN 0.642 nan 8.150 nan 0.000 0.508 53 Y N 3.999 124.317 120.300 0.029 0.000 2.452 53 Y HA 0.526 5.076 4.550 0.001 0.000 0.348 53 Y C -0.478 175.408 175.900 -0.023 0.000 0.985 53 Y CA -0.937 57.162 58.100 -0.003 0.000 1.214 53 Y CB 0.101 38.557 38.460 -0.007 0.000 1.136 53 Y HN 0.510 nan 8.280 nan 0.000 0.523 54 I N 6.032 126.273 120.570 -0.548 0.000 2.359 54 I HA 0.167 4.338 4.170 0.002 0.000 0.294 54 I C -0.224 175.458 176.117 -0.726 0.000 0.987 54 I CA -0.963 60.028 61.300 -0.514 0.000 1.225 54 I CB 1.228 39.073 38.000 -0.259 0.000 1.366 54 I HN 0.593 nan 8.210 nan 0.000 0.466 55 N N 8.295 126.669 118.700 -0.544 0.000 2.420 55 N HA 0.167 4.908 4.740 0.002 0.000 0.262 55 N C -1.964 173.411 175.510 -0.225 0.000 1.144 55 N CA -1.581 51.240 53.050 -0.382 0.000 0.952 55 N CB 1.088 39.444 38.487 -0.217 0.000 1.081 55 N HN 0.233 nan 8.380 nan 0.000 0.480 56 P HA -0.099 nan 4.420 nan 0.000 0.219 56 P C 0.739 177.999 177.300 -0.067 0.000 1.146 56 P CA 1.135 64.166 63.100 -0.114 0.000 0.808 56 P CB 0.137 31.779 31.700 -0.096 0.000 0.779 57 A N -0.441 122.344 122.820 -0.058 0.000 1.883 57 A HA -0.211 4.110 4.320 0.002 0.000 0.217 57 A C 2.334 179.899 177.584 -0.032 0.000 1.186 57 A CA 2.242 54.261 52.037 -0.030 0.000 0.624 57 A CB -1.590 17.396 19.000 -0.024 0.000 0.822 57 A HN 0.135 nan 8.150 nan 0.000 0.444 58 S N -0.394 115.275 115.700 -0.053 0.000 2.420 58 S HA -0.090 4.381 4.470 0.002 0.000 0.237 58 S C 1.364 175.941 174.600 -0.039 0.000 1.023 58 S CA 1.410 59.581 58.200 -0.048 0.000 0.991 58 S CB -0.338 62.820 63.200 -0.070 0.000 0.792 58 S HN 0.500 nan 8.310 nan 0.000 0.488 59 L N 0.649 121.847 121.223 -0.043 0.000 2.628 59 L HA 0.281 4.622 4.340 0.002 0.000 0.229 59 L C 0.077 176.945 176.870 -0.004 0.000 1.137 59 L CA -0.075 54.748 54.840 -0.027 0.000 0.909 59 L CB -0.563 41.472 42.059 -0.041 0.000 1.137 59 L HN 0.270 nan 8.230 nan 0.000 0.470 60 N N -0.207 118.494 118.700 0.000 0.000 2.776 60 N HA -0.187 4.554 4.740 0.002 0.000 0.250 60 N C -0.261 175.275 175.510 0.043 0.000 1.112 60 N CA 0.033 53.096 53.050 0.022 0.000 0.733 60 N CB -1.303 37.201 38.487 0.028 0.000 1.097 60 N HN 0.236 nan 8.380 nan 0.000 0.558 61 L N 0.730 121.970 121.223 0.029 0.000 2.404 61 L HA 0.141 4.482 4.340 0.002 0.000 0.277 61 L C 0.636 177.542 176.870 0.061 0.000 1.184 61 L CA 0.024 54.892 54.840 0.046 0.000 1.013 61 L CB 0.270 42.330 42.059 0.000 0.000 1.318 61 L HN 0.172 nan 8.230 nan 0.000 0.435 62 D N 0.569 121.033 120.400 0.108 0.000 2.389 62 D HA -0.033 4.608 4.640 0.002 0.000 0.206 62 D C 0.041 176.425 176.300 0.139 0.000 1.055 62 D CA 0.450 54.513 54.000 0.104 0.000 0.856 62 D CB 0.543 41.407 40.800 0.106 0.000 0.957 62 D HN 0.278 nan 8.370 nan 0.000 0.509 63 Y N 2.251 122.579 120.300 0.047 0.000 2.751 63 Y HA 0.185 4.736 4.550 0.002 0.000 0.333 63 Y C -0.219 175.691 175.900 0.017 0.000 1.122 63 Y CA -0.738 57.382 58.100 0.032 0.000 1.367 63 Y CB -0.006 38.513 38.460 0.098 0.000 1.242 63 Y HN -0.230 nan 8.280 nan 0.000 0.505 64 I N 6.203 126.688 120.570 -0.141 0.000 2.353 64 I HA 0.357 4.528 4.170 0.002 0.000 0.293 64 I C -0.096 175.893 176.117 -0.212 0.000 0.992 64 I CA -0.830 60.411 61.300 -0.099 0.000 1.268 64 I CB 0.641 38.615 38.000 -0.043 0.000 1.387 64 I HN 0.212 nan 8.210 nan 0.000 0.478 65 V N 4.795 124.613 119.914 -0.160 0.000 2.962 65 V HA 0.681 4.802 4.120 0.002 0.000 0.313 65 V C -0.568 175.429 176.094 -0.162 0.000 1.099 65 V CA -0.776 61.391 62.300 -0.221 0.000 0.971 65 V CB 2.842 34.478 31.823 -0.310 0.000 1.028 65 V HN 0.497 nan 8.190 nan 0.000 0.430 66 I N 2.112 122.604 120.570 -0.130 0.000 2.468 66 I HA 0.526 4.698 4.170 0.002 0.000 0.285 66 I C -0.453 175.641 176.117 -0.039 0.000 1.039 66 I CA -0.128 61.119 61.300 -0.088 0.000 1.074 66 I CB 2.213 40.179 38.000 -0.056 0.000 1.228 66 I HN 0.750 nan 8.210 nan 0.000 0.436 67 T N 3.669 118.221 114.554 -0.003 0.000 2.807 67 T HA 0.375 4.726 4.350 0.002 0.000 0.279 67 T C -0.033 174.748 174.700 0.134 0.000 0.993 67 T CA -0.669 61.493 62.100 0.105 0.000 0.970 67 T CB 1.600 70.614 68.868 0.243 0.000 0.950 67 T HN 0.632 nan 8.240 nan 0.000 0.441 68 S N 1.781 117.556 115.700 0.124 0.000 2.508 68 S HA 0.740 5.211 4.470 0.002 0.000 0.284 68 S C -0.441 174.254 174.600 0.158 0.000 1.192 68 S CA -0.721 57.552 58.200 0.122 0.000 1.070 68 S CB 1.000 64.244 63.200 0.072 0.000 1.004 68 S HN 0.459 nan 8.310 nan 0.000 0.493 69 V N 3.075 123.106 119.914 0.196 0.000 2.525 69 V HA 0.416 4.537 4.120 0.002 0.000 0.299 69 V C -0.394 175.835 176.094 0.224 0.000 1.034 69 V CA -0.809 61.614 62.300 0.205 0.000 0.863 69 V CB 1.677 33.629 31.823 0.217 0.000 0.999 69 V HN 0.906 nan 8.190 nan 0.000 0.423 70 K N 3.470 123.968 120.400 0.164 0.000 2.248 70 K HA 0.742 5.063 4.320 0.002 0.000 0.281 70 K C 0.034 176.726 176.600 0.152 0.000 1.054 70 K CA -0.216 56.172 56.287 0.168 0.000 0.903 70 K CB 1.893 34.479 32.500 0.143 0.000 1.077 70 K HN 0.806 nan 8.250 nan 0.000 0.474 71 A N 3.715 126.607 122.820 0.120 0.000 2.327 71 A HA 0.213 4.534 4.320 0.002 0.000 0.283 71 A C -0.254 177.369 177.584 0.066 0.000 1.127 71 A CA -0.532 51.485 52.037 -0.033 0.000 0.810 71 A CB 0.342 19.087 19.000 -0.425 0.000 1.066 71 A HN 0.672 nan 8.150 nan 0.000 0.492 72 K N 1.300 121.748 120.400 0.080 0.000 2.350 72 K HA 0.214 4.535 4.320 0.002 0.000 0.279 72 K C -1.132 175.622 176.600 0.256 0.000 1.027 72 K CA 0.190 56.592 56.287 0.192 0.000 0.969 72 K CB 0.290 32.853 32.500 0.106 0.000 0.954 72 K HN 0.622 nan 8.250 nan 0.000 0.474 73 Y N 0.780 121.140 120.300 0.100 0.000 2.411 73 Y HA 0.370 4.921 4.550 0.002 0.000 0.333 73 Y C 1.097 177.055 175.900 0.098 0.000 1.186 73 Y CA 0.275 58.468 58.100 0.155 0.000 1.381 73 Y CB 1.281 39.824 38.460 0.137 0.000 1.273 73 Y HN 0.769 nan 8.280 nan 0.000 0.546 74 G N -0.518 108.398 108.800 0.192 0.000 2.347 74 G HA2 0.426 4.388 3.960 0.002 0.000 0.303 74 G HA3 0.426 4.388 3.960 0.002 0.000 0.303 74 G C -1.231 173.713 174.900 0.073 0.000 1.481 74 G CA -0.691 44.479 45.100 0.115 0.000 0.914 74 G HN 0.512 nan 8.290 nan 0.000 0.638 75 K N -0.887 119.541 120.400 0.047 0.000 2.477 75 K HA 0.495 4.816 4.320 0.002 0.000 0.275 75 K C 1.404 178.018 176.600 0.022 0.000 1.054 75 K CA 1.759 58.061 56.287 0.025 0.000 1.135 75 K CB -1.470 31.040 32.500 0.017 0.000 0.854 75 K HN 2.676 nan 8.250 nan 0.000 0.484 76 N N -0.126 118.581 118.700 0.013 0.000 2.653 76 N HA -0.215 4.526 4.740 0.002 0.000 0.248 76 N C 1.816 177.345 175.510 0.031 0.000 1.154 76 N CA 2.443 55.501 53.050 0.013 0.000 0.780 76 N CB -1.992 36.496 38.487 0.001 0.000 1.155 76 N HN 2.105 nan 8.380 nan 0.000 0.570 77 A N -1.386 121.461 122.820 0.046 0.000 2.024 77 A HA -0.006 4.315 4.320 0.002 0.000 0.220 77 A C 1.903 179.487 177.584 0.000 0.000 1.164 77 A CA 2.355 54.402 52.037 0.017 0.000 0.643 77 A CB -0.431 18.575 19.000 0.010 0.000 0.806 77 A HN 0.945 nan 8.150 nan 0.000 0.451 78 H N -1.271 117.780 119.070 -0.032 0.000 2.343 78 H HA 0.107 4.663 4.556 -0.001 0.000 0.303 78 H C 2.345 177.731 175.328 0.097 0.000 1.068 78 H CA 1.696 57.757 56.048 0.021 0.000 1.359 78 H CB -0.279 29.328 29.762 -0.260 0.000 1.402 78 H HN 0.282 nan 8.280 nan 0.000 0.515 79 V N 0.915 120.898 119.914 0.115 0.000 2.295 79 V HA -0.262 3.859 4.120 0.002 0.000 0.246 79 V C 1.987 178.101 176.094 0.033 0.000 1.049 79 V CA 2.522 64.861 62.300 0.064 0.000 1.024 79 V CB -0.549 31.281 31.823 0.012 0.000 0.648 79 V HN 0.335 nan 8.190 nan 0.000 0.447 80 E N -0.260 119.946 120.200 0.010 0.000 2.038 80 E HA -0.223 4.128 4.350 0.002 0.000 0.195 80 E C 2.149 178.707 176.600 -0.069 0.000 1.000 80 E CA 1.458 57.842 56.400 -0.026 0.000 0.803 80 E CB -0.212 29.474 29.700 -0.024 0.000 0.750 80 E HN 0.626 nan 8.360 nan 0.000 0.448 81 L N 0.918 122.094 121.223 -0.078 0.000 2.079 81 L HA -0.102 4.239 4.340 0.002 0.000 0.210 81 L C 2.041 178.678 176.870 -0.387 0.000 1.081 81 L CA 2.281 57.012 54.840 -0.181 0.000 0.752 81 L CB -1.024 40.957 42.059 -0.130 0.000 0.896 81 L HN 0.133 nan 8.230 nan 0.000 0.433 82 G N -0.368 108.189 108.800 -0.404 0.000 2.480 82 G HA2 -0.347 3.614 3.960 0.002 0.000 0.216 82 G HA3 -0.347 3.614 3.960 0.002 0.000 0.216 82 G C 1.412 176.140 174.900 -0.286 0.000 1.200 82 G CA 0.891 45.663 45.100 -0.547 0.000 0.782 82 G HN 0.512 nan 8.290 nan 0.000 0.554 83 N N 0.823 119.437 118.700 -0.143 0.000 2.205 83 N HA -0.069 4.672 4.740 0.002 0.000 0.186 83 N C 2.082 177.528 175.510 -0.107 0.000 1.015 83 N CA 0.962 53.954 53.050 -0.096 0.000 0.862 83 N CB -0.222 38.231 38.487 -0.056 0.000 0.986 83 N HN 0.427 nan 8.380 nan 0.000 0.429 84 K N 0.688 121.009 120.400 -0.132 0.000 2.097 84 K HA 0.046 4.367 4.320 0.002 0.000 0.205 84 K C 2.115 178.636 176.600 -0.132 0.000 1.050 84 K CA 0.551 56.766 56.287 -0.120 0.000 0.938 84 K CB -0.094 32.330 32.500 -0.127 0.000 0.718 84 K HN 0.139 nan 8.250 nan 0.000 0.442 85 L N 0.495 121.606 121.223 -0.186 0.000 2.093 85 L HA -0.136 4.205 4.340 0.002 0.000 0.208 85 L C 2.519 179.343 176.870 -0.077 0.000 1.085 85 L CA 0.956 55.704 54.840 -0.154 0.000 0.755 85 L CB -0.520 41.390 42.059 -0.249 0.000 0.904 85 L HN 0.176 nan 8.230 nan 0.000 0.435 86 A N 0.303 123.063 122.820 -0.100 0.000 2.067 86 A HA -0.202 4.119 4.320 0.002 0.000 0.219 86 A C 2.115 179.686 177.584 -0.021 0.000 1.158 86 A CA 1.382 53.383 52.037 -0.060 0.000 0.661 86 A CB -0.402 18.557 19.000 -0.069 0.000 0.801 86 A HN 0.664 nan 8.150 nan 0.000 0.452 87 Q N -0.568 119.216 119.800 -0.025 0.000 2.360 87 Q HA 0.314 4.655 4.340 0.002 0.000 0.202 87 Q C 0.023 176.033 176.000 0.016 0.000 0.915 87 Q CA -0.170 55.629 55.803 -0.007 0.000 0.943 87 Q CB -0.258 28.467 28.738 -0.021 0.000 1.064 87 Q HN 0.576 nan 8.270 nan 0.000 0.511 88 I N 3.441 124.032 120.570 0.035 0.000 2.471 88 I HA 0.174 4.346 4.170 0.002 0.000 0.286 88 I C -2.100 174.110 176.117 0.154 0.000 1.079 88 I CA -2.366 58.983 61.300 0.082 0.000 1.398 88 I CB 0.627 38.689 38.000 0.104 0.000 1.403 88 I HN -0.064 nan 8.210 nan 0.000 0.530 89 P HA 0.054 nan 4.420 nan 0.000 0.264 89 P C 0.776 178.256 177.300 0.301 0.000 1.193 89 P CA 0.643 63.854 63.100 0.185 0.000 0.763 89 P CB 0.650 32.448 31.700 0.164 0.000 0.810 90 G N 1.522 110.413 108.800 0.152 0.000 2.258 90 G HA2 -0.216 3.745 3.960 0.002 0.000 0.233 90 G HA3 -0.216 3.745 3.960 0.002 0.000 0.233 90 G C 0.052 174.930 174.900 -0.037 0.000 1.006 90 G CA -0.244 44.816 45.100 -0.067 0.000 0.620 90 G HN 0.530 nan 8.290 nan 0.000 0.511 91 V N 3.169 123.147 119.914 0.108 0.000 2.427 91 V HA 0.405 4.526 4.120 0.002 0.000 0.268 91 V C 1.331 177.460 176.094 0.057 0.000 1.046 91 V CA 0.542 62.867 62.300 0.043 0.000 0.970 91 V CB 0.361 32.264 31.823 0.134 0.000 1.001 91 V HN 0.566 nan 8.190 nan 0.000 0.476 92 W N 3.764 125.043 121.300 -0.035 0.000 2.975 92 W HA 0.524 5.187 4.660 0.005 0.000 0.316 92 W C 0.213 176.701 176.519 -0.052 0.000 1.131 92 W CA 0.245 57.566 57.345 -0.042 0.000 1.624 92 W CB 0.571 30.005 29.460 -0.042 0.000 1.038 92 W HN 0.607 nan 8.180 nan 0.000 0.571 93 G N 1.704 110.157 108.800 -0.578 0.000 2.687 93 G HA2 0.515 4.476 3.960 0.002 0.000 0.301 93 G HA3 0.515 4.476 3.960 0.002 0.000 0.301 93 G C -2.052 172.503 174.900 -0.574 0.000 1.416 93 G CA -0.411 44.310 45.100 -0.632 0.000 1.005 93 G HN -0.092 nan 8.290 nan 0.000 0.509 94 V N 2.070 121.583 119.914 -0.668 0.000 2.623 94 V HA 0.583 4.704 4.120 0.002 0.000 0.304 94 V C -1.379 174.448 176.094 -0.445 0.000 1.054 94 V CA -0.832 61.245 62.300 -0.371 0.000 0.882 94 V CB 1.191 32.906 31.823 -0.180 0.000 1.002 94 V HN 0.732 nan 8.190 nan 0.000 0.424 95 Y N 3.512 123.926 120.300 0.190 0.000 2.477 95 Y HA 0.656 5.207 4.550 0.001 0.000 0.347 95 Y C -0.707 175.365 175.900 0.287 0.000 0.981 95 Y CA -0.891 57.332 58.100 0.204 0.000 1.033 95 Y CB 2.153 40.659 38.460 0.078 0.000 1.245 95 Y HN 0.607 nan 8.280 nan 0.000 0.455 96 F N 4.320 124.408 119.950 0.229 0.000 2.415 96 F HA 0.703 5.235 4.527 0.007 0.000 0.348 96 F C -0.504 175.277 175.800 -0.031 0.000 1.119 96 F CA -0.974 56.963 58.000 -0.105 0.000 1.069 96 F CB 0.657 39.495 39.000 -0.269 0.000 1.124 96 F HN 0.302 nan 8.300 nan 0.000 0.472 97 V N 4.552 124.030 119.914 -0.727 0.000 3.046 97 V HA 0.651 4.772 4.120 0.002 0.000 0.316 97 V C -1.078 174.729 176.094 -0.478 0.000 1.104 97 V CA -1.178 60.878 62.300 -0.406 0.000 1.006 97 V CB 1.884 33.565 31.823 -0.236 0.000 1.058 97 V HN 0.708 nan 8.190 nan 0.000 0.440 98 L N 2.265 123.359 121.223 -0.215 0.000 2.309 98 L HA 0.840 5.181 4.340 0.002 0.000 0.282 98 L C 1.111 177.916 176.870 -0.108 0.000 1.036 98 L CA 0.435 55.194 54.840 -0.134 0.000 0.806 98 L CB 1.149 43.179 42.059 -0.048 0.000 1.220 98 L HN 1.231 nan 8.230 nan 0.000 0.429 99 G N 1.349 110.100 108.800 -0.082 0.000 2.475 99 G HA2 -0.279 3.682 3.960 0.002 0.000 0.198 99 G HA3 -0.279 3.682 3.960 0.002 0.000 0.198 99 G C 0.531 175.398 174.900 -0.054 0.000 2.226 99 G CA 0.438 45.503 45.100 -0.057 0.000 1.626 99 G HN 0.568 nan 8.290 nan 0.000 0.534 100 D N 0.778 121.128 120.400 -0.082 0.000 2.277 100 D HA 0.242 4.883 4.640 0.002 0.000 0.208 100 D C 1.178 177.433 176.300 -0.075 0.000 0.962 100 D CA 1.258 55.220 54.000 -0.064 0.000 0.865 100 D CB -0.559 40.198 40.800 -0.072 0.000 0.939 100 D HN 0.976 nan 8.370 nan 0.000 0.510 101 N N 1.297 119.895 118.700 -0.170 0.000 2.738 101 N HA -0.107 4.634 4.740 0.002 0.000 0.249 101 N C -0.930 174.397 175.510 -0.305 0.000 1.047 101 N CA 1.389 54.309 53.050 -0.217 0.000 0.707 101 N CB -1.030 37.493 38.487 0.059 0.000 0.937 101 N HN 0.916 nan 8.380 nan 0.000 0.545 102 D N -1.876 118.172 120.400 -0.587 0.000 3.076 102 D HA 0.574 5.215 4.640 0.002 0.000 0.301 102 D C -0.677 175.234 176.300 -0.649 0.000 1.260 102 D CA -0.503 53.252 54.000 -0.408 0.000 1.027 102 D CB 0.025 40.797 40.800 -0.047 0.000 1.370 102 D HN -0.078 nan 8.370 nan 0.000 0.602 103 F N -0.402 119.537 119.950 -0.019 0.000 2.450 103 F HA 0.520 5.048 4.527 0.001 0.000 0.332 103 F C -0.128 175.702 175.800 0.049 0.000 1.093 103 F CA -0.908 57.131 58.000 0.064 0.000 1.003 103 F CB 1.547 40.636 39.000 0.148 0.000 1.151 103 F HN 0.053 nan 8.300 nan 0.000 0.474 104 I N 4.061 124.810 120.570 0.298 0.000 2.389 104 I HA 0.386 4.557 4.170 0.002 0.000 0.288 104 I C -0.679 175.566 176.117 0.213 0.000 0.999 104 I CA -0.761 60.660 61.300 0.203 0.000 1.129 104 I CB 1.410 39.496 38.000 0.143 0.000 1.288 104 I HN 0.155 nan 8.210 nan 0.000 0.444 105 V N 6.769 126.751 119.914 0.113 0.000 2.448 105 V HA 0.478 4.599 4.120 0.002 0.000 0.295 105 V C 0.111 176.109 176.094 -0.158 0.000 1.025 105 V CA -0.660 61.642 62.300 0.004 0.000 0.859 105 V CB 1.965 33.863 31.823 0.124 0.000 0.988 105 V HN 0.525 nan 8.190 nan 0.000 0.431 106 M N 4.534 123.898 119.600 -0.392 0.000 2.129 106 M HA 0.799 5.280 4.480 0.002 0.000 0.348 106 M C -0.108 175.751 176.300 -0.734 0.000 1.116 106 M CA -0.187 54.721 55.300 -0.653 0.000 1.022 106 M CB 1.111 32.917 32.600 -1.324 0.000 1.599 106 M HN 0.749 nan 8.290 nan 0.000 0.449 107 A N 4.207 126.793 122.820 -0.390 0.000 2.527 107 A HA 0.971 5.292 4.320 0.002 0.000 0.293 107 A C -0.849 176.650 177.584 -0.142 0.000 1.117 107 A CA -0.894 50.991 52.037 -0.254 0.000 0.723 107 A CB 2.206 21.052 19.000 -0.257 0.000 1.313 107 A HN 0.825 nan 8.150 nan 0.000 0.411 108 R N -0.338 119.940 120.500 -0.369 0.000 2.651 108 R HA 0.659 5.001 4.340 0.002 0.000 0.278 108 R C -2.038 173.787 176.300 -0.793 0.000 1.010 108 R CA -0.468 55.445 56.100 -0.312 0.000 0.896 108 R CB 1.918 32.174 30.300 -0.073 0.000 1.211 108 R HN 0.692 nan 8.270 nan 0.000 0.456 109 Y N -0.080 120.332 120.300 0.187 0.000 2.625 109 Y HA 0.291 4.841 4.550 0.000 0.000 0.338 109 Y C 0.865 176.863 175.900 0.163 0.000 1.123 109 Y CA -1.145 57.067 58.100 0.188 0.000 1.046 109 Y CB 1.687 40.302 38.460 0.259 0.000 1.299 109 Y HN 0.348 nan 8.280 nan 0.000 0.464 110 K N -0.074 120.493 120.400 0.279 0.000 2.076 110 K HA 0.066 4.387 4.320 0.002 0.000 0.204 110 K C 0.215 176.913 176.600 0.164 0.000 1.051 110 K CA 1.612 58.002 56.287 0.171 0.000 0.949 110 K CB 0.136 32.705 32.500 0.115 0.000 0.726 110 K HN 0.802 nan 8.250 nan 0.000 0.443 111 T N -3.464 111.165 114.554 0.126 0.000 2.812 111 T HA 0.273 4.625 4.350 0.002 0.000 0.294 111 T C 0.544 175.041 174.700 -0.339 0.000 1.159 111 T CA -1.020 61.053 62.100 -0.045 0.000 1.008 111 T CB 2.234 71.071 68.868 -0.052 0.000 1.289 111 T HN -0.018 nan 8.240 nan 0.000 0.514 112 R N 0.408 120.462 120.500 -0.743 0.000 2.083 112 R HA -0.146 4.195 4.340 0.002 0.000 0.237 112 R C 1.782 177.919 176.300 -0.272 0.000 1.137 112 R CA 2.236 57.760 56.100 -0.961 0.000 0.951 112 R CB -0.498 29.432 30.300 -0.616 0.000 0.851 112 R HN 0.778 nan 8.270 nan 0.000 0.434 113 E N 0.529 120.624 120.200 -0.175 0.000 2.058 113 E HA -0.243 4.108 4.350 0.002 0.000 0.194 113 E C 1.833 178.368 176.600 -0.108 0.000 0.997 113 E CA 1.842 58.181 56.400 -0.101 0.000 0.801 113 E CB -0.203 29.454 29.700 -0.070 0.000 0.746 113 E HN 0.506 nan 8.360 nan 0.000 0.450 114 E N -0.274 119.876 120.200 -0.083 0.000 2.085 114 E HA -0.239 4.113 4.350 0.002 0.000 0.194 114 E C 1.862 178.301 176.600 -0.268 0.000 0.994 114 E CA 1.142 57.494 56.400 -0.079 0.000 0.801 114 E CB -0.228 29.510 29.700 0.064 0.000 0.743 114 E HN 0.298 nan 8.360 nan 0.000 0.453 115 F N 1.012 120.730 119.950 -0.387 0.000 2.095 115 F HA -0.258 4.269 4.527 -0.000 0.000 0.298 115 F C 2.044 177.676 175.800 -0.280 0.000 1.104 115 F CA 1.606 59.298 58.000 -0.513 0.000 1.232 115 F CB -0.254 38.685 39.000 -0.100 0.000 0.987 115 F HN 0.061 nan 8.300 nan 0.000 0.475 116 M N 0.467 119.802 119.600 -0.442 0.000 2.067 116 M HA -0.208 4.273 4.480 0.002 0.000 0.260 116 M C 2.325 178.407 176.300 -0.363 0.000 1.069 116 M CA 2.111 57.153 55.300 -0.431 0.000 1.117 116 M CB -1.617 30.891 32.600 -0.153 0.000 1.334 116 M HN 0.416 nan 8.290 nan 0.000 0.407 117 E N 0.638 120.683 120.200 -0.259 0.000 2.031 117 E HA -0.203 4.148 4.350 0.002 0.000 0.193 117 E C 1.973 178.444 176.600 -0.215 0.000 0.994 117 E CA 1.440 57.722 56.400 -0.195 0.000 0.800 117 E CB 0.121 29.743 29.700 -0.131 0.000 0.752 117 E HN 0.472 nan 8.360 nan 0.000 0.447 118 K N -0.799 119.447 120.400 -0.256 0.000 2.044 118 K HA -0.062 4.259 4.320 0.002 0.000 0.204 118 K C 1.970 178.452 176.600 -0.197 0.000 1.049 118 K CA 1.199 57.371 56.287 -0.192 0.000 0.945 118 K CB -0.126 32.293 32.500 -0.136 0.000 0.724 118 K HN 0.129 nan 8.250 nan 0.000 0.440 119 F N 1.068 120.701 119.950 -0.528 0.000 2.293 119 F HA 0.048 4.574 4.527 -0.001 0.000 0.272 119 F C 2.001 177.553 175.800 -0.414 0.000 1.053 119 F CA 0.355 58.115 58.000 -0.399 0.000 1.152 119 F CB -0.419 38.371 39.000 -0.349 0.000 1.119 119 F HN -0.204 nan 8.300 nan 0.000 0.564 120 L N 0.869 121.759 121.223 -0.556 0.000 1.963 120 L HA -0.290 4.052 4.340 0.002 0.000 0.220 120 L C 2.232 178.900 176.870 -0.337 0.000 1.076 120 L CA 2.459 57.039 54.840 -0.433 0.000 0.772 120 L CB -0.905 40.858 42.059 -0.494 0.000 0.892 120 L HN 0.355 nan 8.230 nan 0.000 0.435 121 E N -0.826 119.195 120.200 -0.299 0.000 2.097 121 E HA -0.314 4.037 4.350 0.002 0.000 0.196 121 E C 2.221 178.693 176.600 -0.213 0.000 1.000 121 E CA 1.708 57.984 56.400 -0.207 0.000 0.804 121 E CB -0.137 29.459 29.700 -0.175 0.000 0.740 121 E HN 0.370 nan 8.360 nan 0.000 0.454 122 R N 0.457 120.797 120.500 -0.268 0.000 2.075 122 R HA -0.113 4.228 4.340 0.002 0.000 0.232 122 R C 2.197 178.327 176.300 -0.283 0.000 1.126 122 R CA 1.098 57.047 56.100 -0.251 0.000 0.963 122 R CB -0.018 30.130 30.300 -0.253 0.000 0.858 122 R HN 0.023 nan 8.270 nan 0.000 0.435 123 V N 1.187 120.851 119.914 -0.417 0.000 2.427 123 V HA -0.211 3.910 4.120 0.002 0.000 0.248 123 V C 2.209 178.172 176.094 -0.218 0.000 1.051 123 V CA 1.690 63.757 62.300 -0.388 0.000 1.048 123 V CB -0.341 31.133 31.823 -0.581 0.000 0.666 123 V HN 0.402 nan 8.190 nan 0.000 0.456 124 M N 0.647 120.137 119.600 -0.182 0.000 2.686 124 M HA -0.057 4.425 4.480 0.002 0.000 0.246 124 M C 1.886 178.132 176.300 -0.090 0.000 1.096 124 M CA 1.368 56.605 55.300 -0.106 0.000 1.076 124 M CB -0.351 32.198 32.600 -0.084 0.000 1.504 124 M HN 0.572 nan 8.290 nan 0.000 0.524 125 S N -0.552 115.082 115.700 -0.109 0.000 2.505 125 S HA 0.263 4.734 4.470 0.002 0.000 0.216 125 S C 0.661 175.213 174.600 -0.080 0.000 1.018 125 S CA -0.493 57.655 58.200 -0.085 0.000 0.911 125 S CB -0.136 63.010 63.200 -0.089 0.000 0.818 125 S HN 0.331 nan 8.310 nan 0.000 0.497 126 I N 3.348 123.860 120.570 -0.098 0.000 2.683 126 I HA 0.108 4.279 4.170 0.002 0.000 0.286 126 I C -1.428 174.653 176.117 -0.060 0.000 1.175 126 I CA -1.653 59.595 61.300 -0.087 0.000 1.429 126 I CB 0.771 38.705 38.000 -0.111 0.000 1.371 126 I HN 0.062 nan 8.210 nan 0.000 0.569 127 P HA -0.172 nan 4.420 nan 0.000 0.211 127 P C 0.876 178.164 177.300 -0.020 0.000 1.179 127 P CA 1.270 64.352 63.100 -0.029 0.000 0.910 127 P CB 0.129 31.814 31.700 -0.026 0.000 0.785 128 E N -0.830 119.354 120.200 -0.027 0.000 2.455 128 E HA -0.047 4.304 4.350 0.002 0.000 0.202 128 E C 0.161 176.754 176.600 -0.013 0.000 1.045 128 E CA 0.349 56.736 56.400 -0.021 0.000 0.872 128 E CB -0.779 28.897 29.700 -0.040 0.000 0.792 128 E HN 0.090 nan 8.360 nan 0.000 0.542 129 V N 1.547 121.452 119.914 -0.015 0.000 2.461 129 V HA 0.035 4.156 4.120 0.002 0.000 0.275 129 V C 1.175 177.283 176.094 0.023 0.000 1.047 129 V CA -0.063 62.239 62.300 0.003 0.000 0.955 129 V CB 1.466 33.275 31.823 -0.023 0.000 0.988 129 V HN 0.050 nan 8.190 nan 0.000 0.471 130 E N 4.480 124.711 120.200 0.051 0.000 2.110 130 E HA 0.174 4.525 4.350 0.002 0.000 0.193 130 E C 0.643 177.274 176.600 0.051 0.000 0.950 130 E CA 0.861 57.296 56.400 0.058 0.000 0.840 130 E CB 0.475 30.229 29.700 0.089 0.000 0.809 130 E HN 0.532 nan 8.360 nan 0.000 0.465 131 R N -0.669 119.869 120.500 0.064 0.000 2.710 131 R HA 0.430 4.771 4.340 0.002 0.000 0.270 131 R C -1.068 175.280 176.300 0.080 0.000 1.021 131 R CA -0.168 55.970 56.100 0.063 0.000 0.889 131 R CB 1.345 31.682 30.300 0.062 0.000 1.243 131 R HN 0.258 nan 8.270 nan 0.000 0.464 132 T N -2.766 111.838 114.554 0.084 0.000 2.903 132 T HA 0.598 4.949 4.350 0.002 0.000 0.299 132 T C -0.933 173.836 174.700 0.117 0.000 1.093 132 T CA -0.733 61.437 62.100 0.116 0.000 1.002 132 T CB 2.033 70.982 68.868 0.135 0.000 1.127 132 T HN 0.315 nan 8.240 nan 0.000 0.488 133 S N 1.242 117.018 115.700 0.126 0.000 2.779 133 S HA 0.565 5.036 4.470 0.002 0.000 0.293 133 S C -0.762 173.907 174.600 0.116 0.000 1.150 133 S CA -0.488 57.774 58.200 0.104 0.000 1.057 133 S CB 0.955 64.197 63.200 0.071 0.000 1.021 133 S HN 0.877 nan 8.310 nan 0.000 0.485 134 T N 5.495 120.128 114.554 0.131 0.000 2.767 134 T HA 0.411 4.762 4.350 0.002 0.000 0.288 134 T C -0.617 174.092 174.700 0.015 0.000 0.963 134 T CA -0.513 61.650 62.100 0.106 0.000 1.019 134 T CB 1.065 70.052 68.868 0.197 0.000 0.923 134 T HN 0.619 nan 8.240 nan 0.000 0.468 135 Q N 2.500 122.281 119.800 -0.031 0.000 2.347 135 Q HA 0.392 4.733 4.340 0.002 0.000 0.262 135 Q C -0.719 175.198 176.000 -0.139 0.000 0.980 135 Q CA -0.646 55.118 55.803 -0.066 0.000 0.867 135 Q CB 2.140 30.851 28.738 -0.045 0.000 1.242 135 Q HN 0.389 nan 8.270 nan 0.000 0.453 136 V N 3.454 123.262 119.914 -0.177 0.000 2.427 136 V HA 0.058 4.180 4.120 0.002 0.000 0.268 136 V C 0.381 176.350 176.094 -0.209 0.000 1.046 136 V CA -0.379 61.751 62.300 -0.285 0.000 0.970 136 V CB 1.056 32.673 31.823 -0.343 0.000 1.001 136 V HN 0.507 nan 8.190 nan 0.000 0.476 137 V N 6.958 126.750 119.914 -0.204 0.000 2.446 137 V HA 0.028 4.149 4.120 0.002 0.000 0.276 137 V C 1.064 177.078 176.094 -0.134 0.000 1.030 137 V CA 0.495 62.719 62.300 -0.127 0.000 1.033 137 V CB 1.238 33.012 31.823 -0.082 0.000 0.993 137 V HN 0.850 nan 8.190 nan 0.000 0.477 138 V N 2.038 121.895 119.914 -0.094 0.000 3.660 138 V HA 0.414 4.536 4.120 0.002 0.000 0.276 138 V C 0.499 176.566 176.094 -0.045 0.000 1.317 138 V CA 0.363 62.616 62.300 -0.078 0.000 1.097 138 V CB -0.394 31.390 31.823 -0.064 0.000 0.863 138 V HN 0.756 nan 8.190 nan 0.000 0.438 139 K N 0.641 121.020 120.400 -0.034 0.000 2.571 139 K HA 0.550 4.871 4.320 0.002 0.000 0.252 139 K C -1.645 174.953 176.600 -0.003 0.000 0.956 139 K CA -0.647 55.631 56.287 -0.015 0.000 0.822 139 K CB 2.114 34.608 32.500 -0.010 0.000 1.286 139 K HN 0.256 nan 8.250 nan 0.000 0.439 140 I N 6.580 127.154 120.570 0.007 0.000 2.306 140 I HA 0.157 4.328 4.170 0.002 0.000 0.288 140 I C 0.657 176.787 176.117 0.022 0.000 1.036 140 I CA -0.505 60.808 61.300 0.021 0.000 1.221 140 I CB 0.879 38.897 38.000 0.030 0.000 1.385 140 I HN 0.652 nan 8.210 nan 0.000 0.472 141 I N 4.822 125.406 120.570 0.022 0.000 2.617 141 I HA 0.032 4.203 4.170 0.002 0.000 0.256 141 I C 0.864 176.999 176.117 0.029 0.000 1.167 141 I CA 1.087 62.400 61.300 0.022 0.000 1.469 141 I CB -0.249 37.762 38.000 0.019 0.000 1.098 141 I HN 0.500 nan 8.210 nan 0.000 0.436 142 K N 0.512 120.933 120.400 0.035 0.000 2.583 142 K HA 0.292 4.613 4.320 0.002 0.000 0.260 142 K C -1.267 175.358 176.600 0.041 0.000 0.931 142 K CA -0.481 55.828 56.287 0.037 0.000 0.849 142 K CB 1.373 33.900 32.500 0.045 0.000 1.347 142 K HN -0.057 nan 8.250 nan 0.000 0.425 143 E N 2.565 122.779 120.200 0.024 0.000 2.759 143 E HA 0.228 4.579 4.350 0.002 0.000 0.318 143 E C -1.690 174.881 176.600 -0.049 0.000 1.093 143 E CA -0.264 56.144 56.400 0.013 0.000 0.762 143 E CB 1.129 30.838 29.700 0.015 0.000 1.543 143 E HN 0.476 nan 8.360 nan 0.000 0.381 144 S N 4.939 120.611 115.700 -0.046 0.000 2.204 144 S HA 0.217 4.688 4.470 0.002 0.000 0.178 144 S C -1.672 172.876 174.600 -0.086 0.000 1.493 144 S CA -0.783 57.343 58.200 -0.123 0.000 1.266 144 S CB 0.937 64.062 63.200 -0.125 0.000 1.232 144 S HN 0.515 nan 8.310 nan 0.000 0.406 145 P HA -0.154 nan 4.420 nan 0.000 0.221 145 P C 1.178 178.454 177.300 -0.039 0.000 1.145 145 P CA 1.050 64.155 63.100 0.007 0.000 0.795 145 P CB -0.042 31.682 31.700 0.041 0.000 0.775 146 N N 0.347 118.977 118.700 -0.117 0.000 2.364 146 N HA -0.094 4.647 4.740 0.002 0.000 0.183 146 N C 0.596 175.955 175.510 -0.252 0.000 1.022 146 N CA 0.719 53.672 53.050 -0.161 0.000 0.883 146 N CB -0.650 37.719 38.487 -0.198 0.000 0.965 146 N HN 0.125 nan 8.380 nan 0.000 0.438 147 I N 3.180 123.561 120.570 -0.314 0.000 2.278 147 I HA 0.009 4.180 4.170 0.002 0.000 0.296 147 I C 1.403 177.329 176.117 -0.319 0.000 1.121 147 I CA -0.228 60.769 61.300 -0.505 0.000 1.267 147 I CB 0.547 38.109 38.000 -0.729 0.000 1.447 147 I HN -0.027 nan 8.210 nan 0.000 0.509 148 V N 4.599 124.392 119.914 -0.202 0.000 3.644 148 V HA 0.343 4.464 4.120 0.002 0.000 0.267 148 V C 0.750 176.888 176.094 0.073 0.000 1.277 148 V CA 0.434 62.741 62.300 0.012 0.000 1.096 148 V CB 0.002 31.824 31.823 -0.002 0.000 0.828 148 V HN 0.415 nan 8.190 nan 0.000 0.446 149 I N 1.210 121.732 120.570 -0.081 0.000 2.390 149 I HA 0.517 4.688 4.170 0.002 0.000 0.283 149 I C -0.535 175.552 176.117 -0.050 0.000 1.016 149 I CA -0.376 60.932 61.300 0.014 0.000 1.151 149 I CB 1.195 39.185 38.000 -0.017 0.000 1.293 149 I HN 0.047 nan 8.210 nan 0.000 0.458 150 F N 0.000 119.956 119.950 0.011 0.000 2.286 150 F HA 0.000 4.529 4.527 0.003 0.000 0.279 150 F CA 0.000 58.022 58.000 0.036 0.000 1.383 150 F CB 0.000 39.013 39.000 0.022 0.000 1.145 150 F HN 0.000 nan 8.300 nan 0.000 0.574