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 2e7w_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDEIDLRILK ILQYNAKYSL DEIAREIRIP KSTLSYRIKK LEKDGVIKGY DATA SEQUENCE YAYINPASLN LDYIVITSVK AKYGKNYHVE 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 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 D N -0.128 120.280 120.400 0.013 0.000 2.650 2 D HA 0.366 5.009 4.640 0.005 0.000 0.255 2 D C 0.680 176.988 176.300 0.013 0.000 1.135 2 D CA 0.030 54.039 54.000 0.015 0.000 1.099 2 D CB 0.374 41.186 40.800 0.019 0.000 1.273 2 D HN 0.848 nan 8.370 nan 0.000 0.628 3 E N -0.200 120.009 120.200 0.014 0.000 2.160 3 E HA -0.180 4.173 4.350 0.005 0.000 0.195 3 E C 1.835 178.442 176.600 0.011 0.000 0.991 3 E CA 1.005 57.412 56.400 0.013 0.000 0.810 3 E CB -0.432 29.275 29.700 0.012 0.000 0.742 3 E HN 0.501 nan 8.360 nan 0.000 0.466 4 I N 1.888 122.466 120.570 0.013 0.000 2.252 4 I HA -0.215 3.959 4.170 0.005 0.000 0.245 4 I C 1.824 177.947 176.117 0.010 0.000 1.102 4 I CA 1.237 62.544 61.300 0.012 0.000 1.385 4 I CB -0.336 37.675 38.000 0.019 0.000 1.064 4 I HN 0.083 nan 8.210 nan 0.000 0.414 5 D N 0.969 121.375 120.400 0.010 0.000 2.144 5 D HA -0.141 4.503 4.640 0.005 0.000 0.199 5 D C 2.359 178.660 176.300 0.002 0.000 0.984 5 D CA 1.230 55.232 54.000 0.003 0.000 0.834 5 D CB -0.166 40.633 40.800 -0.003 0.000 0.955 5 D HN 0.325 nan 8.370 nan 0.000 0.465 6 L N 0.488 121.715 121.223 0.006 0.000 2.083 6 L HA -0.112 4.231 4.340 0.005 0.000 0.209 6 L C 2.633 179.509 176.870 0.010 0.000 1.083 6 L CA 0.928 55.773 54.840 0.008 0.000 0.752 6 L CB -0.185 41.883 42.059 0.014 0.000 0.899 6 L HN -0.058 nan 8.230 nan 0.000 0.433 7 R N -0.075 120.430 120.500 0.008 0.000 2.115 7 R HA -0.080 4.263 4.340 0.005 0.000 0.230 7 R C 2.232 178.534 176.300 0.003 0.000 1.111 7 R CA 1.155 57.258 56.100 0.005 0.000 0.976 7 R CB -0.268 30.030 30.300 -0.002 0.000 0.870 7 R HN 0.371 nan 8.270 nan 0.000 0.445 8 I N 0.912 121.484 120.570 0.003 0.000 2.163 8 I HA -0.282 3.891 4.170 0.005 0.000 0.240 8 I C 2.255 178.382 176.117 0.016 0.000 1.081 8 I CA 1.296 62.600 61.300 0.007 0.000 1.353 8 I CB -0.270 37.735 38.000 0.008 0.000 1.054 8 I HN 0.110 nan 8.210 nan 0.000 0.407 9 L N 0.605 121.832 121.223 0.006 0.000 2.083 9 L HA -0.233 4.110 4.340 0.005 0.000 0.209 9 L C 2.586 179.460 176.870 0.007 0.000 1.083 9 L CA 1.358 56.194 54.840 -0.006 0.000 0.752 9 L CB -0.592 41.453 42.059 -0.023 0.000 0.899 9 L HN 0.232 nan 8.230 nan 0.000 0.433 10 K N 0.667 121.083 120.400 0.027 0.000 2.147 10 K HA -0.165 4.159 4.320 0.005 0.000 0.205 10 K C 1.983 178.676 176.600 0.155 0.000 1.049 10 K CA 1.232 57.561 56.287 0.069 0.000 0.936 10 K CB 0.018 32.556 32.500 0.063 0.000 0.722 10 K HN 0.282 nan 8.250 nan 0.000 0.446 11 I N 0.503 121.136 120.570 0.104 0.000 2.339 11 I HA -0.213 3.960 4.170 0.005 0.000 0.245 11 I C 1.972 178.204 176.117 0.191 0.000 1.096 11 I CA 0.648 62.031 61.300 0.137 0.000 1.408 11 I CB -0.092 37.923 38.000 0.024 0.000 1.092 11 I HN 0.115 nan 8.210 nan 0.000 0.423 12 L N 0.951 122.246 121.223 0.120 0.000 2.191 12 L HA -0.221 4.122 4.340 0.005 0.000 0.212 12 L C 2.716 179.612 176.870 0.044 0.000 1.103 12 L CA 1.293 56.202 54.840 0.115 0.000 0.769 12 L CB -0.718 41.395 42.059 0.089 0.000 0.908 12 L HN 0.461 nan 8.230 nan 0.000 0.438 13 Q N -0.890 118.892 119.800 -0.031 0.000 2.291 13 Q HA -0.205 4.138 4.340 0.005 0.000 0.205 13 Q C 1.620 177.463 176.000 -0.261 0.000 0.970 13 Q CA 1.650 57.337 55.803 -0.194 0.000 0.876 13 Q CB -0.279 28.271 28.738 -0.313 0.000 0.935 13 Q HN 0.490 nan 8.270 nan 0.000 0.455 14 Y N 0.085 120.364 120.300 -0.034 0.000 2.464 14 Y HA 0.229 4.782 4.550 0.006 0.000 0.288 14 Y C 0.803 176.704 175.900 0.001 0.000 1.133 14 Y CA 0.035 58.116 58.100 -0.033 0.000 1.223 14 Y CB 0.812 39.264 38.460 -0.013 0.000 1.187 14 Y HN 0.110 nan 8.280 nan 0.000 0.539 15 N N 0.027 118.866 118.700 0.232 0.000 2.581 15 N HA 0.276 5.019 4.740 0.005 0.000 0.279 15 N C -0.287 175.323 175.510 0.168 0.000 1.124 15 N CA 0.209 53.341 53.050 0.137 0.000 0.833 15 N CB 1.738 40.249 38.487 0.041 0.000 1.338 15 N HN 0.165 nan 8.380 nan 0.000 0.533 16 A N 2.721 125.620 122.820 0.131 0.000 2.208 16 A HA 0.070 4.393 4.320 0.005 0.000 0.209 16 A C 1.268 178.896 177.584 0.072 0.000 1.161 16 A CA 0.755 52.901 52.037 0.182 0.000 0.782 16 A CB 0.130 19.316 19.000 0.310 0.000 0.816 16 A HN 0.398 nan 8.150 nan 0.000 0.477 17 K N -0.785 119.626 120.400 0.019 0.000 2.372 17 K HA 0.192 4.515 4.320 0.005 0.000 0.200 17 K C -0.784 175.809 176.600 -0.012 0.000 1.022 17 K CA -0.344 55.925 56.287 -0.029 0.000 1.125 17 K CB -0.313 32.151 32.500 -0.061 0.000 0.855 17 K HN 0.464 nan 8.250 nan 0.000 0.524 18 Y N 2.089 122.393 120.300 0.007 0.000 2.597 18 Y HA -0.082 4.471 4.550 0.005 0.000 0.336 18 Y C 1.335 177.231 175.900 -0.006 0.000 1.216 18 Y CA -0.295 57.808 58.100 0.005 0.000 1.463 18 Y CB 0.471 38.940 38.460 0.014 0.000 1.303 18 Y HN -0.010 nan 8.280 nan 0.000 0.576 19 S N 3.401 119.237 115.700 0.227 0.000 2.603 19 S HA 0.158 4.631 4.470 0.005 0.000 0.268 19 S C 0.987 175.635 174.600 0.080 0.000 1.317 19 S CA -0.931 57.333 58.200 0.108 0.000 1.012 19 S CB 0.778 64.026 63.200 0.081 0.000 0.926 19 S HN 0.624 nan 8.310 nan 0.000 0.539 20 L N 1.238 122.487 121.223 0.043 0.000 2.079 20 L HA -0.114 4.229 4.340 0.005 0.000 0.210 20 L C 1.961 178.840 176.870 0.014 0.000 1.081 20 L CA 1.841 56.696 54.840 0.025 0.000 0.752 20 L CB -1.954 40.117 42.059 0.019 0.000 0.896 20 L HN 0.731 nan 8.230 nan 0.000 0.433 21 D N -0.118 120.293 120.400 0.019 0.000 2.104 21 D HA -0.188 4.455 4.640 0.005 0.000 0.194 21 D C 2.140 178.438 176.300 -0.004 0.000 0.994 21 D CA 1.239 55.245 54.000 0.010 0.000 0.830 21 D CB 0.013 40.823 40.800 0.017 0.000 0.959 21 D HN 0.411 nan 8.370 nan 0.000 0.452 22 E N 0.157 120.361 120.200 0.006 0.000 2.031 22 E HA -0.145 4.208 4.350 0.005 0.000 0.193 22 E C 2.334 178.855 176.600 -0.132 0.000 0.994 22 E CA 0.734 57.110 56.400 -0.040 0.000 0.800 22 E CB -0.155 29.561 29.700 0.028 0.000 0.752 22 E HN 0.330 nan 8.360 nan 0.000 0.447 23 I N 1.320 121.807 120.570 -0.139 0.000 2.226 23 I HA -0.265 3.908 4.170 0.005 0.000 0.245 23 I C 2.626 178.691 176.117 -0.085 0.000 1.100 23 I CA 0.918 62.126 61.300 -0.153 0.000 1.374 23 I CB -0.430 37.515 38.000 -0.092 0.000 1.057 23 I HN 0.082 nan 8.210 nan 0.000 0.413 24 A N 0.683 123.475 122.820 -0.046 0.000 1.940 24 A HA -0.231 4.093 4.320 0.005 0.000 0.219 24 A C 2.470 180.034 177.584 -0.034 0.000 1.176 24 A CA 1.586 53.607 52.037 -0.027 0.000 0.631 24 A CB -0.598 18.396 19.000 -0.010 0.000 0.814 24 A HN 0.308 nan 8.150 nan 0.000 0.446 25 R N -0.919 119.555 120.500 -0.042 0.000 2.075 25 R HA -0.117 4.227 4.340 0.005 0.000 0.232 25 R C 2.290 178.558 176.300 -0.053 0.000 1.126 25 R CA 1.492 57.568 56.100 -0.040 0.000 0.963 25 R CB -0.207 30.071 30.300 -0.037 0.000 0.858 25 R HN 0.791 nan 8.270 nan 0.000 0.435 26 E N 0.846 120.996 120.200 -0.083 0.000 2.106 26 E HA -0.162 4.192 4.350 0.005 0.000 0.192 26 E C 1.819 178.379 176.600 -0.066 0.000 0.984 26 E CA 1.330 57.675 56.400 -0.092 0.000 0.806 26 E CB 0.011 29.618 29.700 -0.154 0.000 0.750 26 E HN 0.497 nan 8.360 nan 0.000 0.458 27 I N -3.234 117.302 120.570 -0.057 0.000 3.783 27 I HA 0.277 4.451 4.170 0.005 0.000 0.310 27 I C -0.126 175.977 176.117 -0.023 0.000 1.274 27 I CA -0.307 60.971 61.300 -0.036 0.000 1.294 27 I CB 0.432 38.413 38.000 -0.030 0.000 1.051 27 I HN -0.116 nan 8.210 nan 0.000 0.435 28 R N 1.932 122.419 120.500 -0.023 0.000 3.305 28 R HA -0.054 4.289 4.340 0.005 0.000 0.268 28 R C -0.758 175.538 176.300 -0.007 0.000 1.087 28 R CA 1.049 57.140 56.100 -0.014 0.000 0.725 28 R CB -2.561 27.732 30.300 -0.013 0.000 1.233 28 R HN 0.896 nan 8.270 nan 0.000 0.416 29 I N -4.812 115.756 120.570 -0.005 0.000 2.994 29 I HA 0.798 4.971 4.170 0.005 0.000 0.306 29 I C -2.304 173.817 176.117 0.006 0.000 1.195 29 I CA -3.086 58.216 61.300 0.004 0.000 1.001 29 I CB 2.733 40.740 38.000 0.012 0.000 1.244 29 I HN -0.245 nan 8.210 nan 0.000 0.437 30 P HA 0.093 nan 4.420 nan 0.000 0.265 30 P C 0.221 177.531 177.300 0.017 0.000 1.193 30 P CA -0.238 62.867 63.100 0.009 0.000 0.765 30 P CB 0.784 32.489 31.700 0.007 0.000 0.823 31 K N 2.305 122.714 120.400 0.014 0.000 2.113 31 K HA -0.192 4.131 4.320 0.005 0.000 0.208 31 K C 1.698 178.317 176.600 0.032 0.000 1.047 31 K CA 2.202 58.500 56.287 0.019 0.000 0.928 31 K CB -0.282 32.226 32.500 0.014 0.000 0.716 31 K HN 0.543 nan 8.250 nan 0.000 0.446 32 S N -0.599 115.119 115.700 0.030 0.000 2.402 32 S HA -0.096 4.377 4.470 0.005 0.000 0.229 32 S C 1.907 176.552 174.600 0.074 0.000 1.021 32 S CA 1.551 59.777 58.200 0.043 0.000 0.974 32 S CB -0.466 62.747 63.200 0.022 0.000 0.800 32 S HN 0.285 nan 8.310 nan 0.000 0.484 33 T N 2.687 117.279 114.554 0.063 0.000 2.857 33 T HA 0.096 4.449 4.350 0.005 0.000 0.266 33 T C 1.658 176.439 174.700 0.135 0.000 1.048 33 T CA 1.181 63.340 62.100 0.099 0.000 1.139 33 T CB -0.501 68.402 68.868 0.058 0.000 0.874 33 T HN 0.312 nan 8.240 nan 0.000 0.455 34 L N 1.198 122.469 121.223 0.080 0.000 1.994 34 L HA 0.022 4.366 4.340 0.005 0.000 0.208 34 L C 2.581 179.490 176.870 0.065 0.000 1.071 34 L CA 1.889 56.765 54.840 0.060 0.000 0.745 34 L CB -1.143 40.936 42.059 0.033 0.000 0.892 34 L HN 0.165 nan 8.230 nan 0.000 0.431 35 S N -1.787 113.956 115.700 0.071 0.000 2.387 35 S HA -0.302 4.171 4.470 0.005 0.000 0.230 35 S C 2.089 176.739 174.600 0.083 0.000 1.035 35 S CA 1.623 59.861 58.200 0.064 0.000 1.014 35 S CB -0.691 62.547 63.200 0.063 0.000 0.836 35 S HN 0.665 nan 8.310 nan 0.000 0.466 36 Y N 1.852 122.159 120.300 0.011 0.000 2.163 36 Y HA -0.007 4.546 4.550 0.006 0.000 0.288 36 Y C 2.341 178.250 175.900 0.015 0.000 1.136 36 Y CA 1.852 59.959 58.100 0.012 0.000 1.147 36 Y CB -0.517 37.948 38.460 0.008 0.000 0.987 36 Y HN 0.168 nan 8.280 nan 0.000 0.509 37 R N 0.066 120.511 120.500 -0.093 0.000 2.091 37 R HA -0.152 4.191 4.340 0.005 0.000 0.238 37 R C 2.313 178.519 176.300 -0.156 0.000 1.136 37 R CA 2.048 58.046 56.100 -0.171 0.000 0.959 37 R CB -0.460 29.841 30.300 0.001 0.000 0.856 37 R HN 0.424 nan 8.270 nan 0.000 0.437 38 I N 0.804 121.331 120.570 -0.072 0.000 2.252 38 I HA -0.274 3.899 4.170 0.005 0.000 0.245 38 I C 2.068 178.154 176.117 -0.052 0.000 1.102 38 I CA 1.372 62.656 61.300 -0.028 0.000 1.385 38 I CB -0.195 37.820 38.000 0.026 0.000 1.064 38 I HN 0.125 nan 8.210 nan 0.000 0.414 39 K N 0.750 121.097 120.400 -0.088 0.000 2.097 39 K HA -0.238 4.085 4.320 0.005 0.000 0.206 39 K C 2.157 178.673 176.600 -0.140 0.000 1.049 39 K CA 1.327 57.562 56.287 -0.085 0.000 0.933 39 K CB -0.139 32.320 32.500 -0.069 0.000 0.717 39 K HN 0.228 nan 8.250 nan 0.000 0.442 40 K N 1.323 121.558 120.400 -0.275 0.000 2.103 40 K HA -0.065 4.259 4.320 0.005 0.000 0.204 40 K C 2.003 178.519 176.600 -0.140 0.000 1.052 40 K CA 0.734 56.865 56.287 -0.259 0.000 0.945 40 K CB 0.038 32.280 32.500 -0.431 0.000 0.722 40 K HN 0.024 nan 8.250 nan 0.000 0.443 41 L N 0.965 122.117 121.223 -0.119 0.000 2.131 41 L HA -0.179 4.164 4.340 0.005 0.000 0.210 41 L C 2.166 179.001 176.870 -0.058 0.000 1.092 41 L CA 1.416 56.212 54.840 -0.074 0.000 0.759 41 L CB -0.312 41.711 42.059 -0.060 0.000 0.903 41 L HN 0.284 nan 8.230 nan 0.000 0.435 42 E N -0.290 119.885 120.200 -0.042 0.000 2.072 42 E HA -0.156 4.197 4.350 0.005 0.000 0.190 42 E C 2.123 178.710 176.600 -0.022 0.000 0.982 42 E CA 0.609 56.997 56.400 -0.019 0.000 0.803 42 E CB 0.053 29.772 29.700 0.032 0.000 0.755 42 E HN 0.262 nan 8.360 nan 0.000 0.453 43 K N 0.984 121.366 120.400 -0.030 0.000 2.147 43 K HA -0.117 4.206 4.320 0.005 0.000 0.205 43 K C 1.170 177.757 176.600 -0.022 0.000 1.049 43 K CA 1.008 57.282 56.287 -0.023 0.000 0.936 43 K CB -0.162 32.320 32.500 -0.031 0.000 0.722 43 K HN 0.093 nan 8.250 nan 0.000 0.446 44 D N -0.529 119.852 120.400 -0.033 0.000 2.349 44 D HA 0.063 4.706 4.640 0.005 0.000 0.224 44 D C 0.923 177.210 176.300 -0.022 0.000 1.029 44 D CA 0.654 54.639 54.000 -0.025 0.000 0.879 44 D CB 0.253 41.035 40.800 -0.031 0.000 0.906 44 D HN 0.364 nan 8.370 nan 0.000 0.528 45 G N 0.091 108.876 108.800 -0.025 0.000 2.148 45 G HA2 -0.334 3.629 3.960 0.005 0.000 0.254 45 G HA3 -0.334 3.629 3.960 0.005 0.000 0.254 45 G C 1.258 176.136 174.900 -0.038 0.000 0.981 45 G CA 0.527 45.612 45.100 -0.026 0.000 0.670 45 G HN 0.325 nan 8.290 nan 0.000 0.528 46 V N 0.235 120.120 119.914 -0.047 0.000 2.323 46 V HA 0.154 4.277 4.120 0.005 0.000 0.244 46 V C 1.745 177.783 176.094 -0.093 0.000 1.041 46 V CA 1.732 63.998 62.300 -0.056 0.000 1.025 46 V CB -0.114 31.678 31.823 -0.051 0.000 0.656 46 V HN 0.465 nan 8.190 nan 0.000 0.451 47 I N 1.222 121.721 120.570 -0.118 0.000 2.291 47 I HA 0.181 4.354 4.170 0.005 0.000 0.290 47 I C 1.116 177.110 176.117 -0.204 0.000 1.050 47 I CA -0.203 60.969 61.300 -0.213 0.000 1.245 47 I CB 1.158 39.014 38.000 -0.241 0.000 1.405 47 I HN 0.108 nan 8.210 nan 0.000 0.478 48 K N 4.467 124.735 120.400 -0.220 0.000 2.296 48 K HA 0.237 4.560 4.320 0.005 0.000 0.200 48 K C 0.798 177.291 176.600 -0.178 0.000 1.048 48 K CA 0.185 56.384 56.287 -0.147 0.000 0.966 48 K CB 0.404 32.851 32.500 -0.089 0.000 0.754 48 K HN 0.864 nan 8.250 nan 0.000 0.466 49 G N -0.247 108.309 108.800 -0.406 0.000 2.315 49 G HA2 0.312 4.275 3.960 0.005 0.000 0.294 49 G HA3 0.312 4.275 3.960 0.005 0.000 0.294 49 G C -2.077 172.346 174.900 -0.795 0.000 1.300 49 G CA -0.956 43.916 45.100 -0.380 0.000 0.843 49 G HN -0.017 nan 8.290 nan 0.000 0.527 50 Y N -0.153 119.949 120.300 -0.330 0.000 2.361 50 Y HA 0.703 5.257 4.550 0.006 0.000 0.337 50 Y C -0.315 175.542 175.900 -0.072 0.000 0.965 50 Y CA -0.721 57.219 58.100 -0.268 0.000 1.091 50 Y CB 1.937 40.343 38.460 -0.090 0.000 1.182 50 Y HN 0.557 nan 8.280 nan 0.000 0.450 51 Y N 0.680 121.049 120.300 0.116 0.000 2.524 51 Y HA 0.791 5.344 4.550 0.005 0.000 0.344 51 Y C -0.057 175.891 175.900 0.079 0.000 1.012 51 Y CA -1.906 56.239 58.100 0.074 0.000 1.068 51 Y CB 1.848 40.329 38.460 0.036 0.000 1.249 51 Y HN 0.638 nan 8.280 nan 0.000 0.468 52 A N 1.410 124.367 122.820 0.227 0.000 2.328 52 A HA 0.304 4.628 4.320 0.005 0.000 0.284 52 A C -1.661 176.007 177.584 0.141 0.000 1.160 52 A CA -0.358 51.764 52.037 0.142 0.000 0.818 52 A CB -0.018 19.025 19.000 0.073 0.000 1.087 52 A HN 0.685 nan 8.150 nan 0.000 0.504 53 Y N 3.759 124.074 120.300 0.026 0.000 2.504 53 Y HA 0.483 5.036 4.550 0.005 0.000 0.351 53 Y C -0.292 175.595 175.900 -0.022 0.000 0.988 53 Y CA -0.645 57.451 58.100 -0.006 0.000 1.239 53 Y CB 0.087 38.539 38.460 -0.014 0.000 1.128 53 Y HN 0.514 nan 8.280 nan 0.000 0.525 54 I N 5.616 125.889 120.570 -0.495 0.000 2.365 54 I HA 0.116 4.289 4.170 0.005 0.000 0.291 54 I C -0.001 175.774 176.117 -0.570 0.000 1.004 54 I CA -0.783 60.280 61.300 -0.395 0.000 1.311 54 I CB 0.942 38.795 38.000 -0.245 0.000 1.401 54 I HN 0.583 nan 8.210 nan 0.000 0.491 55 N N 8.377 126.874 118.700 -0.338 0.000 2.416 55 N HA 0.107 4.850 4.740 0.005 0.000 0.265 55 N C -1.843 173.552 175.510 -0.190 0.000 1.195 55 N CA -1.305 51.598 53.050 -0.245 0.000 0.943 55 N CB 0.890 39.319 38.487 -0.096 0.000 1.115 55 N HN 0.255 nan 8.380 nan 0.000 0.481 56 P HA -0.155 nan 4.420 nan 0.000 0.217 56 P C 0.660 177.919 177.300 -0.069 0.000 1.148 56 P CA 1.263 64.285 63.100 -0.130 0.000 0.828 56 P CB 0.133 31.764 31.700 -0.115 0.000 0.783 57 A N -0.822 121.969 122.820 -0.050 0.000 2.019 57 A HA -0.150 4.173 4.320 0.005 0.000 0.219 57 A C 2.253 179.823 177.584 -0.022 0.000 1.164 57 A CA 1.865 53.889 52.037 -0.022 0.000 0.644 57 A CB -1.395 17.599 19.000 -0.011 0.000 0.805 57 A HN 0.136 nan 8.150 nan 0.000 0.449 58 S N -0.509 115.168 115.700 -0.039 0.000 2.447 58 S HA 0.048 4.521 4.470 0.005 0.000 0.233 58 S C 1.239 175.822 174.600 -0.030 0.000 1.006 58 S CA 0.845 59.025 58.200 -0.033 0.000 0.957 58 S CB -0.213 62.960 63.200 -0.045 0.000 0.773 58 S HN 0.521 nan 8.310 nan 0.000 0.507 59 L N 0.977 122.178 121.223 -0.037 0.000 2.700 59 L HA 0.300 4.643 4.340 0.005 0.000 0.234 59 L C -0.042 176.825 176.870 -0.005 0.000 1.156 59 L CA -0.099 54.725 54.840 -0.026 0.000 0.946 59 L CB -0.593 41.440 42.059 -0.043 0.000 1.216 59 L HN 0.261 nan 8.230 nan 0.000 0.493 60 N N -0.047 118.653 118.700 0.001 0.000 2.747 60 N HA -0.199 4.544 4.740 0.005 0.000 0.249 60 N C -0.151 175.383 175.510 0.039 0.000 1.107 60 N CA 0.046 53.109 53.050 0.021 0.000 0.707 60 N CB -1.186 37.317 38.487 0.027 0.000 1.054 60 N HN 0.268 nan 8.380 nan 0.000 0.555 61 L N 0.487 121.724 121.223 0.024 0.000 2.395 61 L HA 0.096 4.439 4.340 0.005 0.000 0.268 61 L C 1.139 178.042 176.870 0.055 0.000 1.223 61 L CA 0.185 55.049 54.840 0.040 0.000 1.093 61 L CB 0.282 42.338 42.059 -0.005 0.000 1.349 61 L HN 0.164 nan 8.230 nan 0.000 0.427 62 D N 0.577 121.035 120.400 0.097 0.000 2.346 62 D HA -0.092 4.551 4.640 0.005 0.000 0.206 62 D C 0.055 176.431 176.300 0.127 0.000 1.001 62 D CA 0.303 54.361 54.000 0.097 0.000 0.871 62 D CB 0.390 41.252 40.800 0.104 0.000 0.943 62 D HN 0.274 nan 8.370 nan 0.000 0.518 63 Y N 1.457 121.781 120.300 0.040 0.000 2.700 63 Y HA 0.305 4.858 4.550 0.005 0.000 0.333 63 Y C -0.740 175.169 175.900 0.016 0.000 1.036 63 Y CA -0.954 57.158 58.100 0.021 0.000 1.287 63 Y CB 0.184 38.686 38.460 0.070 0.000 1.132 63 Y HN -0.119 nan 8.280 nan 0.000 0.510 64 I N 6.671 127.163 120.570 -0.130 0.000 2.336 64 I HA 0.405 4.578 4.170 0.005 0.000 0.292 64 I C -0.257 175.748 176.117 -0.187 0.000 0.991 64 I CA -0.859 60.393 61.300 -0.080 0.000 1.227 64 I CB 0.918 38.898 38.000 -0.034 0.000 1.366 64 I HN 0.255 nan 8.210 nan 0.000 0.466 65 V N 4.764 124.596 119.914 -0.137 0.000 2.962 65 V HA 0.689 4.812 4.120 0.005 0.000 0.313 65 V C -0.609 175.396 176.094 -0.147 0.000 1.099 65 V CA -0.768 61.412 62.300 -0.200 0.000 0.971 65 V CB 2.852 34.497 31.823 -0.296 0.000 1.028 65 V HN 0.491 nan 8.190 nan 0.000 0.430 66 I N 2.036 122.533 120.570 -0.121 0.000 2.468 66 I HA 0.514 4.687 4.170 0.005 0.000 0.284 66 I C -0.430 175.663 176.117 -0.039 0.000 1.038 66 I CA -0.116 61.134 61.300 -0.083 0.000 1.083 66 I CB 2.168 40.137 38.000 -0.052 0.000 1.223 66 I HN 0.746 nan 8.210 nan 0.000 0.443 67 T N 3.777 118.329 114.554 -0.004 0.000 2.807 67 T HA 0.351 4.704 4.350 0.005 0.000 0.279 67 T C -0.084 174.691 174.700 0.125 0.000 0.993 67 T CA -0.494 61.663 62.100 0.095 0.000 0.970 67 T CB 1.669 70.671 68.868 0.222 0.000 0.950 67 T HN 0.383 nan 8.240 nan 0.000 0.441 68 S N 2.111 117.877 115.700 0.110 0.000 2.499 68 S HA 0.587 5.060 4.470 0.005 0.000 0.279 68 S C -0.294 174.389 174.600 0.138 0.000 1.219 68 S CA -0.681 57.581 58.200 0.104 0.000 1.062 68 S CB 0.763 63.997 63.200 0.056 0.000 0.978 68 S HN 0.504 nan 8.310 nan 0.000 0.489 69 V N 4.509 124.527 119.914 0.174 0.000 2.525 69 V HA 0.379 4.502 4.120 0.005 0.000 0.299 69 V C -0.330 175.886 176.094 0.204 0.000 1.034 69 V CA -0.861 61.547 62.300 0.180 0.000 0.863 69 V CB 1.664 33.599 31.823 0.187 0.000 0.999 69 V HN 0.726 nan 8.190 nan 0.000 0.423 70 K N 3.072 123.548 120.400 0.128 0.000 2.156 70 K HA 0.824 5.148 4.320 0.005 0.000 0.271 70 K C -0.112 176.524 176.600 0.058 0.000 0.995 70 K CA -0.276 56.078 56.287 0.111 0.000 0.890 70 K CB 2.135 34.696 32.500 0.101 0.000 1.073 70 K HN 0.812 nan 8.250 nan 0.000 0.454 71 A N 2.613 125.406 122.820 -0.044 0.000 2.320 71 A HA 0.338 4.661 4.320 0.005 0.000 0.334 71 A C -0.535 176.909 177.584 -0.233 0.000 1.147 71 A CA -0.711 51.178 52.037 -0.247 0.000 0.820 71 A CB 0.813 19.473 19.000 -0.567 0.000 1.218 71 A HN 0.754 nan 8.150 nan 0.000 0.482 72 K N 0.659 120.963 120.400 -0.160 0.000 2.295 72 K HA 0.281 4.604 4.320 0.005 0.000 0.270 72 K C -1.293 175.417 176.600 0.182 0.000 1.011 72 K CA 0.129 56.414 56.287 -0.004 0.000 0.953 72 K CB 0.168 32.515 32.500 -0.255 0.000 0.956 72 K HN 0.592 nan 8.250 nan 0.000 0.477 73 Y N 1.208 121.694 120.300 0.311 0.000 2.307 73 Y HA 0.452 5.003 4.550 0.001 0.000 0.324 73 Y C 0.944 177.084 175.900 0.401 0.000 1.238 73 Y CA 0.958 59.288 58.100 0.384 0.000 1.280 73 Y CB 1.870 40.465 38.460 0.226 0.000 1.248 73 Y HN 0.905 nan 8.280 nan 0.000 0.508 74 G N 1.475 110.501 108.800 0.377 0.000 2.497 74 G HA2 -0.022 3.941 3.960 0.005 0.000 0.686 74 G HA3 -0.022 3.941 3.960 0.005 0.000 0.686 74 G C -0.278 174.499 174.900 -0.205 0.000 1.288 74 G CA -0.561 44.634 45.100 0.160 0.000 0.899 74 G HN 0.678 nan 8.290 nan 0.000 0.608 75 K N -1.018 119.203 120.400 -0.299 0.000 1.770 75 K HA -0.338 3.985 4.320 0.005 0.000 0.116 75 K C 1.008 177.416 176.600 -0.320 0.000 1.151 75 K CA 1.963 57.995 56.287 -0.426 0.000 0.383 75 K CB -0.896 31.106 32.500 -0.831 0.000 0.607 75 K HN 0.810 nan 8.250 nan 0.000 0.907 76 N N -0.257 118.215 118.700 -0.379 0.000 2.451 76 N HA 0.179 4.922 4.740 0.005 0.000 0.271 76 N C 0.672 176.156 175.510 -0.044 0.000 1.410 76 N CA -0.129 52.831 53.050 -0.149 0.000 0.884 76 N CB 0.385 38.813 38.487 -0.099 0.000 1.332 76 N HN 0.334 nan 8.380 nan 0.000 0.498 77 Y N 0.034 120.364 120.300 0.049 0.000 2.114 77 Y HA -0.282 4.272 4.550 0.006 0.000 0.282 77 Y C 2.100 178.011 175.900 0.018 0.000 1.165 77 Y CA 1.338 59.450 58.100 0.020 0.000 1.148 77 Y CB -0.255 38.209 38.460 0.007 0.000 0.972 77 Y HN 0.336 nan 8.280 nan 0.000 0.504 78 H N -0.816 118.337 119.070 0.138 0.000 2.267 78 H HA -0.195 4.363 4.556 0.003 0.000 0.297 78 H C 2.336 177.783 175.328 0.198 0.000 1.080 78 H CA 2.189 58.322 56.048 0.142 0.000 1.278 78 H CB -0.772 28.935 29.762 -0.092 0.000 1.365 78 H HN 0.051 nan 8.280 nan 0.000 0.489 79 V N 0.808 120.841 119.914 0.197 0.000 2.332 79 V HA -0.265 3.858 4.120 0.005 0.000 0.248 79 V C 2.033 178.169 176.094 0.071 0.000 1.055 79 V CA 2.176 64.549 62.300 0.121 0.000 1.038 79 V CB -0.439 31.409 31.823 0.042 0.000 0.651 79 V HN 0.516 nan 8.190 nan 0.000 0.450 80 E N -0.350 119.883 120.200 0.054 0.000 2.110 80 E HA -0.230 4.123 4.350 0.005 0.000 0.193 80 E C 2.110 178.687 176.600 -0.038 0.000 0.988 80 E CA 1.237 57.646 56.400 0.014 0.000 0.804 80 E CB -0.216 29.506 29.700 0.036 0.000 0.745 80 E HN 0.436 nan 8.360 nan 0.000 0.458 81 L N 0.759 121.953 121.223 -0.048 0.000 2.056 81 L HA -0.021 4.322 4.340 0.005 0.000 0.207 81 L C 2.174 178.797 176.870 -0.412 0.000 1.078 81 L CA 2.082 56.811 54.840 -0.185 0.000 0.749 81 L CB -0.874 41.092 42.059 -0.155 0.000 0.901 81 L HN 0.080 nan 8.230 nan 0.000 0.433 82 G N -0.658 107.831 108.800 -0.519 0.000 2.440 82 G HA2 -0.341 3.622 3.960 0.005 0.000 0.218 82 G HA3 -0.341 3.622 3.960 0.005 0.000 0.218 82 G C 1.412 176.139 174.900 -0.289 0.000 1.154 82 G CA 1.127 45.822 45.100 -0.676 0.000 0.767 82 G HN 0.603 nan 8.290 nan 0.000 0.552 83 N N 0.135 118.745 118.700 -0.150 0.000 2.188 83 N HA -0.050 4.693 4.740 0.005 0.000 0.184 83 N C 2.149 177.597 175.510 -0.103 0.000 1.018 83 N CA 0.844 53.840 53.050 -0.090 0.000 0.858 83 N CB -0.081 38.377 38.487 -0.048 0.000 0.989 83 N HN 0.293 nan 8.380 nan 0.000 0.426 84 K N 0.844 121.166 120.400 -0.130 0.000 2.097 84 K HA -0.041 4.283 4.320 0.005 0.000 0.205 84 K C 1.923 178.442 176.600 -0.136 0.000 1.050 84 K CA 0.778 56.992 56.287 -0.121 0.000 0.938 84 K CB -0.090 32.334 32.500 -0.128 0.000 0.718 84 K HN 0.173 nan 8.250 nan 0.000 0.442 85 L N 0.530 121.641 121.223 -0.187 0.000 2.056 85 L HA -0.140 4.203 4.340 0.005 0.000 0.207 85 L C 2.515 179.345 176.870 -0.067 0.000 1.078 85 L CA 1.029 55.779 54.840 -0.150 0.000 0.749 85 L CB -0.528 41.399 42.059 -0.221 0.000 0.901 85 L HN 0.181 nan 8.230 nan 0.000 0.433 86 A N -0.941 121.827 122.820 -0.086 0.000 2.121 86 A HA -0.141 4.182 4.320 0.005 0.000 0.218 86 A C 2.055 179.630 177.584 -0.015 0.000 1.154 86 A CA 0.960 52.969 52.037 -0.046 0.000 0.679 86 A CB -0.182 18.785 19.000 -0.054 0.000 0.795 86 A HN 0.399 nan 8.150 nan 0.000 0.458 87 Q N -0.371 119.415 119.800 -0.024 0.000 2.403 87 Q HA 0.219 4.563 4.340 0.005 0.000 0.203 87 Q C 0.101 176.109 176.000 0.013 0.000 0.932 87 Q CA 0.188 55.986 55.803 -0.009 0.000 0.945 87 Q CB -0.059 28.664 28.738 -0.025 0.000 1.045 87 Q HN 0.679 nan 8.270 nan 0.000 0.511 88 I N 3.250 123.840 120.570 0.034 0.000 2.471 88 I HA 0.082 4.256 4.170 0.005 0.000 0.286 88 I C -2.058 174.147 176.117 0.147 0.000 1.079 88 I CA -1.880 59.471 61.300 0.084 0.000 1.398 88 I CB 0.593 38.665 38.000 0.121 0.000 1.403 88 I HN -0.218 nan 8.210 nan 0.000 0.530 89 P HA 0.066 nan 4.420 nan 0.000 0.265 89 P C 0.792 178.248 177.300 0.261 0.000 1.193 89 P CA 0.626 63.824 63.100 0.163 0.000 0.765 89 P CB 0.720 32.507 31.700 0.146 0.000 0.823 90 G N 1.276 110.141 108.800 0.109 0.000 2.258 90 G HA2 -0.214 3.749 3.960 0.005 0.000 0.233 90 G HA3 -0.214 3.749 3.960 0.005 0.000 0.233 90 G C 0.038 174.892 174.900 -0.077 0.000 1.006 90 G CA -0.216 44.805 45.100 -0.133 0.000 0.620 90 G HN 0.532 nan 8.290 nan 0.000 0.511 91 V N 3.116 123.082 119.914 0.087 0.000 2.455 91 V HA 0.421 4.544 4.120 0.005 0.000 0.273 91 V C 1.324 177.454 176.094 0.060 0.000 1.045 91 V CA 0.524 62.848 62.300 0.040 0.000 0.976 91 V CB 0.459 32.349 31.823 0.111 0.000 0.993 91 V HN 0.572 nan 8.190 nan 0.000 0.475 92 W N 3.689 124.967 121.300 -0.037 0.000 2.940 92 W HA 0.509 5.174 4.660 0.009 0.000 0.297 92 W C 0.228 176.714 176.519 -0.056 0.000 1.149 92 W CA 0.268 57.586 57.345 -0.045 0.000 1.564 92 W CB 0.613 30.045 29.460 -0.046 0.000 1.010 92 W HN 0.614 nan 8.180 nan 0.000 0.578 93 G N 1.795 110.255 108.800 -0.568 0.000 2.687 93 G HA2 0.508 4.471 3.960 0.005 0.000 0.301 93 G HA3 0.508 4.471 3.960 0.005 0.000 0.301 93 G C -2.064 172.502 174.900 -0.558 0.000 1.416 93 G CA -0.390 44.327 45.100 -0.638 0.000 1.005 93 G HN -0.096 nan 8.290 nan 0.000 0.509 94 V N 2.518 122.075 119.914 -0.594 0.000 2.569 94 V HA 0.528 4.652 4.120 0.005 0.000 0.301 94 V C -1.347 174.543 176.094 -0.340 0.000 1.044 94 V CA -0.774 61.347 62.300 -0.299 0.000 0.874 94 V CB 1.033 32.780 31.823 -0.127 0.000 1.002 94 V HN 0.723 nan 8.190 nan 0.000 0.424 95 Y N 3.686 124.089 120.300 0.172 0.000 2.499 95 Y HA 0.660 5.213 4.550 0.005 0.000 0.347 95 Y C -0.630 175.418 175.900 0.247 0.000 0.987 95 Y CA -0.957 57.253 58.100 0.184 0.000 1.044 95 Y CB 2.177 40.682 38.460 0.075 0.000 1.245 95 Y HN 0.602 nan 8.280 nan 0.000 0.461 96 F N 4.049 124.134 119.950 0.224 0.000 2.427 96 F HA 0.709 5.243 4.527 0.011 0.000 0.346 96 F C -0.639 175.155 175.800 -0.010 0.000 1.120 96 F CA -0.920 57.043 58.000 -0.062 0.000 1.033 96 F CB 0.780 39.644 39.000 -0.228 0.000 1.126 96 F HN 0.306 nan 8.300 nan 0.000 0.462 97 V N 4.996 124.533 119.914 -0.629 0.000 3.001 97 V HA 0.629 4.752 4.120 0.005 0.000 0.314 97 V C -0.760 175.108 176.094 -0.377 0.000 1.099 97 V CA -1.065 61.042 62.300 -0.321 0.000 0.989 97 V CB 1.604 33.300 31.823 -0.212 0.000 1.040 97 V HN 0.831 nan 8.190 nan 0.000 0.434 98 L N 2.175 123.315 121.223 -0.138 0.000 2.488 98 L HA 0.792 5.135 4.340 0.005 0.000 0.249 98 L C 1.662 178.479 176.870 -0.088 0.000 1.151 98 L CA 0.506 55.302 54.840 -0.074 0.000 0.806 98 L CB 0.763 42.822 42.059 -0.000 0.000 1.261 98 L HN 1.229 nan 8.230 nan 0.000 0.484 99 G N -0.153 108.618 108.800 -0.048 0.000 5.259 99 G HA2 -0.289 3.675 3.960 0.005 0.000 0.288 99 G HA3 -0.289 3.675 3.960 0.005 0.000 0.288 99 G C 0.607 175.480 174.900 -0.046 0.000 1.534 99 G CA 0.257 45.331 45.100 -0.043 0.000 1.031 99 G HN 0.601 nan 8.290 nan 0.000 0.724 100 D N 2.213 122.565 120.400 -0.079 0.000 2.347 100 D HA 0.101 4.744 4.640 0.005 0.000 0.213 100 D C 1.000 177.246 176.300 -0.089 0.000 0.985 100 D CA 0.629 54.588 54.000 -0.067 0.000 0.879 100 D CB -0.424 40.330 40.800 -0.077 0.000 0.919 100 D HN 0.673 nan 8.370 nan 0.000 0.526 101 N N 2.239 120.837 118.700 -0.169 0.000 2.688 101 N HA -0.160 4.583 4.740 0.005 0.000 0.258 101 N C -0.986 174.314 175.510 -0.350 0.000 1.016 101 N CA 0.711 53.637 53.050 -0.208 0.000 0.747 101 N CB -0.614 37.937 38.487 0.107 0.000 0.895 101 N HN 0.419 nan 8.380 nan 0.000 0.543 102 D N -0.943 118.987 120.400 -0.784 0.000 2.825 102 D HA 0.458 5.101 4.640 0.005 0.000 0.327 102 D C -0.790 175.030 176.300 -0.800 0.000 1.277 102 D CA -0.514 53.135 54.000 -0.585 0.000 0.950 102 D CB 0.127 40.847 40.800 -0.133 0.000 1.438 102 D HN -0.070 nan 8.370 nan 0.000 0.526 103 F N -0.420 119.470 119.950 -0.101 0.000 2.399 103 F HA 0.562 5.092 4.527 0.005 0.000 0.334 103 F C 0.281 176.088 175.800 0.012 0.000 1.097 103 F CA -0.704 57.303 58.000 0.011 0.000 1.076 103 F CB 1.428 40.498 39.000 0.117 0.000 1.162 103 F HN 0.077 nan 8.300 nan 0.000 0.495 104 I N 3.400 124.122 120.570 0.253 0.000 2.389 104 I HA 0.403 4.577 4.170 0.005 0.000 0.288 104 I C -1.163 175.071 176.117 0.195 0.000 0.999 104 I CA -0.819 60.587 61.300 0.177 0.000 1.129 104 I CB 1.700 39.773 38.000 0.121 0.000 1.288 104 I HN 0.170 nan 8.210 nan 0.000 0.444 105 V N 6.859 126.835 119.914 0.104 0.000 2.448 105 V HA 0.456 4.579 4.120 0.005 0.000 0.295 105 V C 0.059 176.059 176.094 -0.157 0.000 1.025 105 V CA -0.622 61.680 62.300 0.002 0.000 0.859 105 V CB 1.785 33.687 31.823 0.132 0.000 0.988 105 V HN 0.579 nan 8.190 nan 0.000 0.431 106 M N 4.465 123.824 119.600 -0.402 0.000 2.205 106 M HA 0.833 5.316 4.480 0.005 0.000 0.344 106 M C -0.158 175.705 176.300 -0.729 0.000 1.085 106 M CA -0.225 54.681 55.300 -0.658 0.000 1.001 106 M CB 1.310 33.119 32.600 -1.319 0.000 1.626 106 M HN 0.735 nan 8.290 nan 0.000 0.442 107 A N 3.848 126.439 122.820 -0.381 0.000 2.594 107 A HA 0.946 5.270 4.320 0.005 0.000 0.291 107 A C -1.000 176.511 177.584 -0.121 0.000 1.105 107 A CA -0.921 50.974 52.037 -0.237 0.000 0.694 107 A CB 2.152 21.036 19.000 -0.193 0.000 1.291 107 A HN 0.844 nan 8.150 nan 0.000 0.410 108 R N -0.133 120.184 120.500 -0.305 0.000 2.621 108 R HA 0.653 4.996 4.340 0.005 0.000 0.284 108 R C -2.017 173.897 176.300 -0.643 0.000 0.998 108 R CA -0.439 55.517 56.100 -0.239 0.000 0.895 108 R CB 1.883 32.158 30.300 -0.042 0.000 1.195 108 R HN 0.683 nan 8.270 nan 0.000 0.450 109 Y N 0.104 120.505 120.300 0.169 0.000 2.615 109 Y HA 0.303 4.855 4.550 0.004 0.000 0.341 109 Y C 0.950 176.940 175.900 0.149 0.000 1.089 109 Y CA -1.136 57.066 58.100 0.170 0.000 1.049 109 Y CB 1.821 40.422 38.460 0.236 0.000 1.296 109 Y HN 0.347 nan 8.280 nan 0.000 0.470 110 K N -0.045 120.514 120.400 0.265 0.000 2.116 110 K HA 0.054 4.377 4.320 0.005 0.000 0.203 110 K C 0.192 176.890 176.600 0.163 0.000 1.052 110 K CA 1.554 57.940 56.287 0.165 0.000 0.952 110 K CB 0.140 32.707 32.500 0.111 0.000 0.729 110 K HN 0.806 nan 8.250 nan 0.000 0.446 111 T N -3.689 110.947 114.554 0.136 0.000 2.787 111 T HA 0.254 4.607 4.350 0.005 0.000 0.297 111 T C 0.502 175.013 174.700 -0.314 0.000 1.221 111 T CA -1.026 61.067 62.100 -0.011 0.000 1.006 111 T CB 2.207 71.059 68.868 -0.026 0.000 1.328 111 T HN -0.023 nan 8.240 nan 0.000 0.509 112 R N 0.392 120.485 120.500 -0.679 0.000 2.083 112 R HA -0.135 4.208 4.340 0.005 0.000 0.237 112 R C 1.742 177.852 176.300 -0.316 0.000 1.137 112 R CA 2.177 57.690 56.100 -0.979 0.000 0.951 112 R CB -0.488 29.447 30.300 -0.608 0.000 0.851 112 R HN 0.782 nan 8.270 nan 0.000 0.434 113 E N 0.454 120.542 120.200 -0.187 0.000 2.085 113 E HA -0.237 4.116 4.350 0.005 0.000 0.194 113 E C 1.828 178.366 176.600 -0.103 0.000 0.994 113 E CA 1.862 58.199 56.400 -0.105 0.000 0.801 113 E CB -0.108 29.552 29.700 -0.068 0.000 0.743 113 E HN 0.497 nan 8.360 nan 0.000 0.453 114 E N -0.477 119.677 120.200 -0.077 0.000 2.072 114 E HA -0.196 4.158 4.350 0.005 0.000 0.191 114 E C 1.835 178.284 176.600 -0.252 0.000 0.985 114 E CA 0.865 57.227 56.400 -0.064 0.000 0.801 114 E CB -0.172 29.578 29.700 0.083 0.000 0.750 114 E HN 0.304 nan 8.360 nan 0.000 0.452 115 F N 0.999 120.695 119.950 -0.424 0.000 2.095 115 F HA -0.242 4.287 4.527 0.003 0.000 0.298 115 F C 2.022 177.615 175.800 -0.345 0.000 1.104 115 F CA 1.481 59.094 58.000 -0.644 0.000 1.232 115 F CB -0.185 38.678 39.000 -0.229 0.000 0.987 115 F HN 0.050 nan 8.300 nan 0.000 0.475 116 M N 0.454 119.817 119.600 -0.396 0.000 2.086 116 M HA -0.195 4.288 4.480 0.005 0.000 0.261 116 M C 2.297 178.395 176.300 -0.337 0.000 1.067 116 M CA 1.902 56.964 55.300 -0.396 0.000 1.116 116 M CB -1.528 30.986 32.600 -0.144 0.000 1.348 116 M HN 0.410 nan 8.290 nan 0.000 0.407 117 E N 0.495 120.546 120.200 -0.248 0.000 2.028 117 E HA -0.178 4.175 4.350 0.005 0.000 0.191 117 E C 1.913 178.394 176.600 -0.199 0.000 0.988 117 E CA 1.231 57.520 56.400 -0.184 0.000 0.799 117 E CB 0.193 29.822 29.700 -0.119 0.000 0.755 117 E HN 0.457 nan 8.360 nan 0.000 0.447 118 K N -0.997 119.262 120.400 -0.236 0.000 2.186 118 K HA -0.026 4.297 4.320 0.005 0.000 0.202 118 K C 1.720 178.223 176.600 -0.162 0.000 1.052 118 K CA 0.856 57.047 56.287 -0.160 0.000 0.965 118 K CB 0.075 32.542 32.500 -0.055 0.000 0.746 118 K HN 0.136 nan 8.250 nan 0.000 0.457 119 F N 0.151 119.789 119.950 -0.519 0.000 2.485 119 F HA 0.071 4.599 4.527 0.002 0.000 0.274 119 F C 1.806 177.336 175.800 -0.450 0.000 0.963 119 F CA -0.095 57.650 58.000 -0.425 0.000 1.169 119 F CB -0.323 38.424 39.000 -0.421 0.000 1.145 119 F HN -0.252 nan 8.300 nan 0.000 0.682 120 L N 1.450 122.344 121.223 -0.547 0.000 1.989 120 L HA -0.201 4.142 4.340 0.005 0.000 0.211 120 L C 2.154 178.818 176.870 -0.342 0.000 1.071 120 L CA 2.105 56.682 54.840 -0.439 0.000 0.749 120 L CB -0.908 40.875 42.059 -0.459 0.000 0.890 120 L HN 0.293 nan 8.230 nan 0.000 0.431 121 E N -1.257 118.761 120.200 -0.303 0.000 2.118 121 E HA -0.233 4.121 4.350 0.005 0.000 0.195 121 E C 2.339 178.807 176.600 -0.220 0.000 0.992 121 E CA 0.817 57.089 56.400 -0.213 0.000 0.804 121 E CB -0.128 29.468 29.700 -0.175 0.000 0.741 121 E HN 0.385 nan 8.360 nan 0.000 0.458 122 R N 0.466 120.801 120.500 -0.274 0.000 2.070 122 R HA -0.113 4.230 4.340 0.005 0.000 0.233 122 R C 2.415 178.541 176.300 -0.290 0.000 1.137 122 R CA 1.165 57.109 56.100 -0.260 0.000 0.945 122 R CB -0.464 29.667 30.300 -0.281 0.000 0.845 122 R HN 0.105 nan 8.270 nan 0.000 0.430 123 V N 1.300 120.961 119.914 -0.422 0.000 2.407 123 V HA -0.246 3.877 4.120 0.005 0.000 0.248 123 V C 2.407 178.364 176.094 -0.229 0.000 1.055 123 V CA 1.577 63.650 62.300 -0.379 0.000 1.049 123 V CB -0.414 31.087 31.823 -0.537 0.000 0.662 123 V HN 0.345 nan 8.190 nan 0.000 0.455 124 M N 0.810 120.290 119.600 -0.199 0.000 2.279 124 M HA -0.133 4.350 4.480 0.005 0.000 0.264 124 M C 2.106 178.338 176.300 -0.113 0.000 1.062 124 M CA 1.970 57.194 55.300 -0.128 0.000 1.099 124 M CB -0.459 32.076 32.600 -0.108 0.000 1.394 124 M HN 0.573 nan 8.290 nan 0.000 0.426 125 S N -0.272 115.352 115.700 -0.128 0.000 2.593 125 S HA 0.196 4.670 4.470 0.005 0.000 0.217 125 S C 0.549 175.088 174.600 -0.102 0.000 0.966 125 S CA -0.332 57.806 58.200 -0.104 0.000 0.914 125 S CB -0.517 62.622 63.200 -0.101 0.000 0.776 125 S HN 0.368 nan 8.310 nan 0.000 0.523 126 I N 2.797 123.296 120.570 -0.118 0.000 2.301 126 I HA 0.267 4.440 4.170 0.005 0.000 0.292 126 I C -1.780 174.272 176.117 -0.107 0.000 1.046 126 I CA -2.328 58.904 61.300 -0.113 0.000 1.282 126 I CB 1.472 39.392 38.000 -0.133 0.000 1.409 126 I HN 0.021 nan 8.210 nan 0.000 0.484 127 P HA -0.198 nan 4.420 nan 0.000 0.218 127 P C 1.102 178.306 177.300 -0.160 0.000 1.148 127 P CA 1.028 64.061 63.100 -0.111 0.000 0.822 127 P CB 0.066 31.709 31.700 -0.095 0.000 0.784 128 E N -0.353 119.728 120.200 -0.198 0.000 2.511 128 E HA 0.002 4.355 4.350 0.005 0.000 0.196 128 E C 0.070 176.551 176.600 -0.197 0.000 1.066 128 E CA 0.255 56.475 56.400 -0.300 0.000 0.871 128 E CB -0.495 28.989 29.700 -0.360 0.000 0.863 128 E HN 0.063 nan 8.360 nan 0.000 0.520 129 V N 1.974 121.809 119.914 -0.133 0.000 2.546 129 V HA 0.030 4.154 4.120 0.005 0.000 0.284 129 V C 1.090 177.148 176.094 -0.059 0.000 1.050 129 V CA -0.027 62.222 62.300 -0.084 0.000 0.981 129 V CB 1.478 33.256 31.823 -0.075 0.000 0.990 129 V HN 0.089 nan 8.190 nan 0.000 0.474 130 E N 3.165 123.352 120.200 -0.023 0.000 2.162 130 E HA 0.221 4.574 4.350 0.005 0.000 0.193 130 E C 0.474 177.085 176.600 0.019 0.000 0.953 130 E CA 0.720 57.123 56.400 0.005 0.000 0.849 130 E CB 0.453 30.180 29.700 0.045 0.000 0.810 130 E HN 0.518 nan 8.360 nan 0.000 0.470 131 R N -0.819 119.701 120.500 0.032 0.000 2.692 131 R HA 0.429 4.772 4.340 0.005 0.000 0.269 131 R C -1.023 175.310 176.300 0.055 0.000 1.030 131 R CA -0.306 55.818 56.100 0.041 0.000 0.882 131 R CB 1.375 31.704 30.300 0.049 0.000 1.250 131 R HN 0.177 nan 8.270 nan 0.000 0.465 132 T N -2.766 111.826 114.554 0.063 0.000 2.900 132 T HA 0.609 4.962 4.350 0.005 0.000 0.303 132 T C -0.971 173.787 174.700 0.097 0.000 1.142 132 T CA -0.777 61.379 62.100 0.093 0.000 1.007 132 T CB 2.083 71.017 68.868 0.110 0.000 1.156 132 T HN 0.348 nan 8.240 nan 0.000 0.490 133 S N 1.000 116.766 115.700 0.110 0.000 2.750 133 S HA 0.553 5.026 4.470 0.005 0.000 0.276 133 S C -0.921 173.740 174.600 0.102 0.000 1.165 133 S CA -0.503 57.751 58.200 0.091 0.000 1.047 133 S CB 1.042 64.277 63.200 0.059 0.000 1.056 133 S HN 0.886 nan 8.310 nan 0.000 0.481 134 T N 5.594 120.218 114.554 0.115 0.000 2.744 134 T HA 0.412 4.765 4.350 0.005 0.000 0.291 134 T C -0.676 174.028 174.700 0.007 0.000 0.957 134 T CA -0.581 61.574 62.100 0.091 0.000 1.002 134 T CB 1.051 70.026 68.868 0.178 0.000 0.919 134 T HN 0.544 nan 8.240 nan 0.000 0.468 135 Q N 2.790 122.570 119.800 -0.033 0.000 2.340 135 Q HA 0.360 4.703 4.340 0.005 0.000 0.259 135 Q C -0.463 175.458 176.000 -0.130 0.000 0.964 135 Q CA -0.448 55.317 55.803 -0.063 0.000 0.900 135 Q CB 1.728 30.439 28.738 -0.046 0.000 1.228 135 Q HN 0.418 nan 8.270 nan 0.000 0.449 136 V N 3.382 123.196 119.914 -0.166 0.000 2.455 136 V HA 0.106 4.229 4.120 0.005 0.000 0.273 136 V C 0.413 176.383 176.094 -0.205 0.000 1.045 136 V CA -0.522 61.615 62.300 -0.272 0.000 0.976 136 V CB 1.229 32.849 31.823 -0.338 0.000 0.993 136 V HN 0.466 nan 8.190 nan 0.000 0.475 137 V N 6.822 126.616 119.914 -0.201 0.000 2.446 137 V HA 0.048 4.171 4.120 0.005 0.000 0.276 137 V C 0.987 177.001 176.094 -0.133 0.000 1.030 137 V CA 0.463 62.688 62.300 -0.125 0.000 1.033 137 V CB 1.223 32.998 31.823 -0.079 0.000 0.993 137 V HN 0.845 nan 8.190 nan 0.000 0.477 138 V N 1.873 121.731 119.914 -0.093 0.000 3.578 138 V HA 0.466 4.589 4.120 0.005 0.000 0.290 138 V C 0.385 176.452 176.094 -0.045 0.000 1.376 138 V CA 0.191 62.444 62.300 -0.079 0.000 1.083 138 V CB -0.307 31.474 31.823 -0.069 0.000 0.911 138 V HN 0.759 nan 8.190 nan 0.000 0.433 139 K N 0.651 121.031 120.400 -0.033 0.000 2.575 139 K HA 0.557 4.880 4.320 0.005 0.000 0.255 139 K C -1.725 174.873 176.600 -0.003 0.000 0.953 139 K CA -0.622 55.656 56.287 -0.015 0.000 0.840 139 K CB 2.244 34.738 32.500 -0.011 0.000 1.303 139 K HN 0.240 nan 8.250 nan 0.000 0.438 140 I N 6.738 127.312 120.570 0.008 0.000 2.307 140 I HA 0.149 4.323 4.170 0.005 0.000 0.287 140 I C 0.654 176.785 176.117 0.024 0.000 1.054 140 I CA -0.509 60.804 61.300 0.023 0.000 1.218 140 I CB 0.878 38.898 38.000 0.033 0.000 1.398 140 I HN 0.661 nan 8.210 nan 0.000 0.475 141 I N 4.703 125.287 120.570 0.023 0.000 2.353 141 I HA -0.013 4.160 4.170 0.005 0.000 0.248 141 I C 0.938 177.073 176.117 0.030 0.000 1.119 141 I CA 1.251 62.565 61.300 0.023 0.000 1.417 141 I CB -0.251 37.760 38.000 0.019 0.000 1.078 141 I HN 0.478 nan 8.210 nan 0.000 0.421 142 K N 0.387 120.809 120.400 0.037 0.000 2.569 142 K HA 0.336 4.659 4.320 0.005 0.000 0.259 142 K C -1.223 175.406 176.600 0.048 0.000 0.932 142 K CA -0.484 55.827 56.287 0.041 0.000 0.833 142 K CB 1.484 34.012 32.500 0.048 0.000 1.340 142 K HN -0.049 nan 8.250 nan 0.000 0.429 143 E N 2.533 122.754 120.200 0.036 0.000 2.759 143 E HA 0.215 4.568 4.350 0.005 0.000 0.318 143 E C -1.704 174.881 176.600 -0.025 0.000 1.093 143 E CA -0.207 56.214 56.400 0.035 0.000 0.762 143 E CB 1.184 30.919 29.700 0.057 0.000 1.543 143 E HN 0.463 nan 8.360 nan 0.000 0.381 144 S N 4.767 120.440 115.700 -0.045 0.000 2.128 144 S HA 0.215 4.688 4.470 0.005 0.000 0.157 144 S C -1.672 172.861 174.600 -0.112 0.000 1.650 144 S CA -0.769 57.346 58.200 -0.143 0.000 1.269 144 S CB 0.993 64.101 63.200 -0.153 0.000 1.227 144 S HN 0.506 nan 8.310 nan 0.000 0.405 145 P HA -0.142 nan 4.420 nan 0.000 0.221 145 P C 1.110 178.368 177.300 -0.069 0.000 1.145 145 P CA 1.003 64.091 63.100 -0.019 0.000 0.795 145 P CB -0.024 31.679 31.700 0.006 0.000 0.775 146 N N 0.209 118.815 118.700 -0.156 0.000 2.381 146 N HA -0.077 4.666 4.740 0.005 0.000 0.182 146 N C 0.583 175.910 175.510 -0.305 0.000 1.025 146 N CA 0.621 53.545 53.050 -0.209 0.000 0.888 146 N CB -0.580 37.750 38.487 -0.261 0.000 0.965 146 N HN 0.116 nan 8.380 nan 0.000 0.438 147 I N 3.053 123.407 120.570 -0.361 0.000 2.329 147 I HA 0.007 4.180 4.170 0.005 0.000 0.295 147 I C 1.374 177.281 176.117 -0.350 0.000 1.109 147 I CA -0.236 60.745 61.300 -0.531 0.000 1.297 147 I CB 0.714 38.286 38.000 -0.712 0.000 1.433 147 I HN -0.039 nan 8.210 nan 0.000 0.509 148 V N 4.718 124.483 119.914 -0.247 0.000 3.621 148 V HA 0.370 4.493 4.120 0.005 0.000 0.263 148 V C 0.700 176.823 176.094 0.048 0.000 1.272 148 V CA 0.356 62.642 62.300 -0.023 0.000 1.080 148 V CB 0.101 31.910 31.823 -0.023 0.000 0.816 148 V HN 0.427 nan 8.190 nan 0.000 0.451 149 I N 1.228 121.738 120.570 -0.100 0.000 2.382 149 I HA 0.536 4.710 4.170 0.005 0.000 0.285 149 I C -0.588 175.496 176.117 -0.056 0.000 1.007 149 I CA -0.399 60.913 61.300 0.019 0.000 1.142 149 I CB 1.384 39.386 38.000 0.004 0.000 1.289 149 I HN 0.031 nan 8.210 nan 0.000 0.453 150 F N 0.000 119.969 119.950 0.031 0.000 2.286 150 F HA 0.000 4.531 4.527 0.006 0.000 0.279 150 F CA 0.000 58.030 58.000 0.049 0.000 1.383 150 F CB 0.000 39.018 39.000 0.030 0.000 1.145 150 F HN 0.000 nan 8.300 nan 0.000 0.574