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 1n52_1_B DATA FIRST_RESID 6 DATA SEQUENCE LKALRSDSYV ELSQYRDQHF RGDNEEQEKL LKKSCTLYVG NLSFYTTEEQ DATA SEQUENCE IYELFSKSGD IKKIIMGLDK MKKTACGFCF VEYYSRADAE NAMRYINGTR DATA SEQUENCE LDDRIIRTDW DAGFKEGRQY GRGRSGGQVR DEYRQDYDAG RGGYGKLA 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.877 176.870 0.011 0.000 1.165 6 L CA 0.000 54.846 54.840 0.011 0.000 0.813 6 L CB 0.000 42.065 42.059 0.009 0.000 0.961 7 K N 0.682 121.090 120.400 0.012 0.000 2.332 7 K HA 0.469 4.789 4.320 -0.001 0.000 0.246 7 K C 1.201 177.810 176.600 0.015 0.000 1.066 7 K CA 0.514 56.809 56.287 0.012 0.000 0.898 7 K CB 0.177 32.684 32.500 0.012 0.000 1.192 7 K HN 0.345 nan 8.250 nan 0.000 0.509 8 A N 0.881 123.710 122.820 0.016 0.000 2.298 8 A HA -0.139 4.181 4.320 -0.001 0.000 0.215 8 A C 1.896 179.494 177.584 0.024 0.000 1.193 8 A CA 1.178 53.226 52.037 0.019 0.000 0.697 8 A CB -0.775 18.235 19.000 0.017 0.000 0.774 8 A HN 0.542 nan 8.150 nan 0.000 0.492 9 L N -1.303 119.934 121.223 0.023 0.000 2.362 9 L HA -0.136 4.204 4.340 -0.001 0.000 0.219 9 L C 2.420 179.309 176.870 0.032 0.000 1.134 9 L CA 0.739 55.596 54.840 0.027 0.000 0.807 9 L CB -0.326 41.747 42.059 0.024 0.000 0.927 9 L HN 0.444 nan 8.230 nan 0.000 0.447 10 R N -0.630 119.887 120.500 0.029 0.000 2.293 10 R HA -0.054 4.286 4.340 -0.001 0.000 0.219 10 R C 1.121 177.445 176.300 0.040 0.000 1.091 10 R CA 0.006 56.125 56.100 0.031 0.000 1.004 10 R CB -0.295 30.019 30.300 0.025 0.000 0.865 10 R HN 0.102 nan 8.270 nan 0.000 0.469 11 S N 1.345 117.070 115.700 0.042 0.000 2.702 11 S HA -0.128 4.342 4.470 -0.001 0.000 0.314 11 S C 0.006 174.649 174.600 0.071 0.000 1.244 11 S CA 0.367 58.598 58.200 0.051 0.000 1.058 11 S CB 0.149 63.380 63.200 0.051 0.000 0.783 11 S HN 0.143 nan 8.310 nan 0.000 0.503 12 D N 2.440 122.887 120.400 0.079 0.000 2.849 12 D HA 0.191 4.831 4.640 -0.001 0.000 0.314 12 D C 1.163 177.538 176.300 0.125 0.000 1.210 12 D CA 0.002 54.067 54.000 0.108 0.000 0.756 12 D CB 0.245 41.098 40.800 0.089 0.000 1.222 12 D HN 0.521 nan 8.370 nan 0.000 0.521 13 S N -0.207 115.563 115.700 0.117 0.000 2.400 13 S HA -0.228 4.241 4.470 -0.001 0.000 0.232 13 S C 1.649 176.244 174.600 -0.008 0.000 1.025 13 S CA 0.860 59.074 58.200 0.024 0.000 0.993 13 S CB -0.444 62.714 63.200 -0.070 0.000 0.808 13 S HN 0.377 nan 8.310 nan 0.000 0.478 14 Y N 1.065 121.361 120.300 -0.007 0.000 2.497 14 Y HA 0.159 4.709 4.550 -0.001 0.000 0.292 14 Y C 2.343 178.241 175.900 -0.002 0.000 1.137 14 Y CA 0.465 58.542 58.100 -0.037 0.000 1.285 14 Y CB -0.196 38.196 38.460 -0.113 0.000 0.991 14 Y HN 0.211 nan 8.280 nan 0.000 0.556 15 V N -0.754 119.293 119.914 0.222 0.000 3.590 15 V HA -0.026 4.094 4.120 -0.001 0.000 0.265 15 V C 0.638 176.979 176.094 0.412 0.000 1.239 15 V CA 0.140 62.652 62.300 0.354 0.000 1.117 15 V CB -0.237 31.768 31.823 0.304 0.000 0.818 15 V HN 0.213 nan 8.190 nan 0.000 0.451 16 E N 0.315 120.646 120.200 0.219 0.000 2.418 16 E HA 0.107 4.456 4.350 -0.001 0.000 0.261 16 E C -0.494 176.241 176.600 0.226 0.000 1.070 16 E CA -0.405 56.094 56.400 0.164 0.000 0.931 16 E CB 0.477 30.224 29.700 0.078 0.000 0.954 16 E HN 0.045 nan 8.360 nan 0.000 0.439 17 L N 2.143 123.470 121.223 0.173 0.000 2.483 17 L HA -0.008 4.331 4.340 -0.001 0.000 0.276 17 L C 0.745 177.700 176.870 0.141 0.000 1.213 17 L CA 0.701 55.655 54.840 0.191 0.000 0.843 17 L CB 0.583 42.695 42.059 0.089 0.000 1.107 17 L HN 0.615 nan 8.230 nan 0.000 0.487 18 S N 2.147 117.940 115.700 0.155 0.000 2.607 18 S HA 0.251 4.720 4.470 -0.001 0.000 0.272 18 S C 0.579 175.231 174.600 0.088 0.000 1.166 18 S CA -0.475 57.789 58.200 0.106 0.000 1.021 18 S CB 0.668 63.935 63.200 0.112 0.000 1.113 18 S HN 0.574 nan 8.310 nan 0.000 0.531 19 Q N -0.966 118.881 119.800 0.078 0.000 2.408 19 Q HA 0.190 4.529 4.340 -0.001 0.000 0.205 19 Q C -0.334 175.699 176.000 0.055 0.000 0.919 19 Q CA 0.087 55.920 55.803 0.050 0.000 0.932 19 Q CB -0.267 28.490 28.738 0.033 0.000 1.058 19 Q HN 0.769 nan 8.270 nan 0.000 0.517 20 Y N 1.858 122.141 120.300 -0.029 0.000 2.480 20 Y HA 0.098 4.647 4.550 -0.001 0.000 0.338 20 Y C -0.128 175.738 175.900 -0.057 0.000 1.220 20 Y CA 0.300 58.364 58.100 -0.058 0.000 1.430 20 Y CB 0.511 38.913 38.460 -0.097 0.000 1.311 20 Y HN -0.195 nan 8.280 nan 0.000 0.575 21 R N 4.066 123.988 120.500 -0.964 0.000 2.522 21 R HA 0.122 4.462 4.340 -0.001 0.000 0.283 21 R C -1.830 173.919 176.300 -0.918 0.000 1.074 21 R CA -1.087 54.625 56.100 -0.647 0.000 0.925 21 R CB 1.272 31.385 30.300 -0.311 0.000 1.205 21 R HN 0.759 nan 8.270 nan 0.000 0.436 22 D N 2.494 122.624 120.400 -0.450 0.000 2.346 22 D HA 0.011 4.651 4.640 -0.001 0.000 0.260 22 D C 0.708 176.956 176.300 -0.088 0.000 1.252 22 D CA 0.231 54.120 54.000 -0.186 0.000 0.895 22 D CB 1.005 41.846 40.800 0.068 0.000 1.097 22 D HN 0.162 nan 8.370 nan 0.000 0.489 23 Q N 2.431 122.154 119.800 -0.130 0.000 2.436 23 Q HA -0.097 4.243 4.340 -0.001 0.000 0.209 23 Q C 0.680 176.820 176.000 0.233 0.000 0.965 23 Q CA 0.963 56.776 55.803 0.015 0.000 0.910 23 Q CB -0.076 28.662 28.738 -0.001 0.000 0.980 23 Q HN 0.755 nan 8.270 nan 0.000 0.491 24 H N -1.823 117.282 119.070 0.058 0.000 2.586 24 H HA 0.107 4.662 4.556 -0.001 0.000 0.273 24 H C 0.061 175.440 175.328 0.084 0.000 0.997 24 H CA -0.795 55.287 56.048 0.056 0.000 1.177 24 H CB 0.387 30.181 29.762 0.053 0.000 1.471 24 H HN 0.046 nan 8.280 nan 0.000 0.538 25 F N 2.201 122.199 119.950 0.080 0.000 2.539 25 F HA -0.010 4.516 4.527 -0.001 0.000 0.340 25 F C 1.225 177.035 175.800 0.016 0.000 1.185 25 F CA -0.431 57.587 58.000 0.030 0.000 1.333 25 F CB 0.831 39.835 39.000 0.007 0.000 1.152 25 F HN -0.112 nan 8.300 nan 0.000 0.602 26 R N 2.923 122.901 120.500 -0.870 0.000 2.048 26 R HA 0.154 4.493 4.340 -0.001 0.000 0.224 26 R C 1.329 177.329 176.300 -0.499 0.000 1.163 26 R CA 0.781 56.536 56.100 -0.575 0.000 0.956 26 R CB -1.463 28.533 30.300 -0.506 0.000 0.849 26 R HN 0.797 nan 8.270 nan 0.000 0.435 27 G N 1.862 110.205 108.800 -0.761 0.000 2.518 27 G HA2 -0.029 3.931 3.960 -0.001 0.000 0.284 27 G HA3 -0.029 3.931 3.960 -0.001 0.000 0.284 27 G C -0.250 174.678 174.900 0.047 0.000 1.362 27 G CA -0.315 44.651 45.100 -0.223 0.000 1.065 27 G HN 0.134 nan 8.290 nan 0.000 0.561 28 D N -1.085 119.372 120.400 0.095 0.000 2.314 28 D HA -0.038 4.602 4.640 -0.001 0.000 0.252 28 D C 1.576 177.970 176.300 0.157 0.000 1.295 28 D CA -0.367 53.689 54.000 0.093 0.000 0.995 28 D CB 0.271 41.107 40.800 0.060 0.000 1.125 28 D HN 0.432 nan 8.370 nan 0.000 0.537 29 N N -0.058 118.693 118.700 0.086 0.000 2.446 29 N HA -0.144 4.595 4.740 -0.001 0.000 0.179 29 N C 1.247 176.780 175.510 0.038 0.000 1.054 29 N CA 0.432 53.514 53.050 0.054 0.000 0.905 29 N CB 0.303 38.800 38.487 0.016 0.000 0.973 29 N HN 0.288 nan 8.380 nan 0.000 0.448 30 E N 1.317 121.547 120.200 0.050 0.000 2.107 30 E HA -0.106 4.244 4.350 -0.001 0.000 0.191 30 E C 1.444 178.077 176.600 0.054 0.000 0.982 30 E CA 1.371 57.791 56.400 0.035 0.000 0.809 30 E CB -0.028 29.690 29.700 0.030 0.000 0.756 30 E HN 0.434 nan 8.360 nan 0.000 0.459 31 E N -0.053 120.221 120.200 0.124 0.000 2.216 31 E HA -0.143 4.206 4.350 -0.001 0.000 0.192 31 E C 2.050 178.763 176.600 0.189 0.000 0.988 31 E CA 0.685 57.200 56.400 0.192 0.000 0.834 31 E CB -0.055 29.800 29.700 0.259 0.000 0.772 31 E HN 0.351 nan 8.360 nan 0.000 0.479 32 Q N 0.960 120.809 119.800 0.081 0.000 2.083 32 Q HA -0.149 4.191 4.340 -0.001 0.000 0.198 32 Q C 1.825 177.682 176.000 -0.239 0.000 0.969 32 Q CA 0.970 56.502 55.803 -0.452 0.000 0.838 32 Q CB 0.231 28.637 28.738 -0.553 0.000 0.900 32 Q HN 0.267 nan 8.270 nan 0.000 0.436 33 E N 0.215 120.350 120.200 -0.108 0.000 2.150 33 E HA -0.174 4.176 4.350 -0.001 0.000 0.193 33 E C 1.899 178.450 176.600 -0.082 0.000 0.985 33 E CA 0.885 57.235 56.400 -0.083 0.000 0.814 33 E CB 0.159 29.830 29.700 -0.048 0.000 0.752 33 E HN 0.244 nan 8.360 nan 0.000 0.466 34 K N 0.432 120.800 120.400 -0.052 0.000 2.097 34 K HA -0.079 4.240 4.320 -0.001 0.000 0.205 34 K C 2.171 178.732 176.600 -0.065 0.000 1.050 34 K CA 0.778 57.037 56.287 -0.046 0.000 0.938 34 K CB 0.007 32.503 32.500 -0.008 0.000 0.718 34 K HN 0.110 nan 8.250 nan 0.000 0.442 35 L N 0.733 121.916 121.223 -0.066 0.000 2.056 35 L HA -0.161 4.178 4.340 -0.001 0.000 0.207 35 L C 2.306 179.111 176.870 -0.108 0.000 1.078 35 L CA 1.069 55.868 54.840 -0.068 0.000 0.749 35 L CB -0.516 41.502 42.059 -0.068 0.000 0.901 35 L HN 0.183 nan 8.230 nan 0.000 0.433 36 L N -0.029 121.115 121.223 -0.133 0.000 2.079 36 L HA -0.224 4.116 4.340 -0.001 0.000 0.210 36 L C 2.241 178.897 176.870 -0.357 0.000 1.081 36 L CA 1.460 56.214 54.840 -0.144 0.000 0.752 36 L CB -0.431 41.582 42.059 -0.078 0.000 0.896 36 L HN 0.231 nan 8.230 nan 0.000 0.433 37 K N -0.213 120.004 120.400 -0.305 0.000 2.525 37 K HA -0.084 4.235 4.320 -0.001 0.000 0.192 37 K C 1.532 177.922 176.600 -0.350 0.000 1.029 37 K CA 0.404 56.464 56.287 -0.379 0.000 1.029 37 K CB 0.156 32.524 32.500 -0.220 0.000 0.814 37 K HN 0.165 nan 8.250 nan 0.000 0.503 38 K N 0.348 120.581 120.400 -0.279 0.000 2.517 38 K HA 0.107 4.427 4.320 -0.001 0.000 0.210 38 K C -0.006 176.505 176.600 -0.148 0.000 1.166 38 K CA -0.042 56.134 56.287 -0.185 0.000 1.030 38 K CB 0.869 33.310 32.500 -0.098 0.000 0.974 38 K HN -0.086 nan 8.250 nan 0.000 0.585 39 S N -0.456 115.127 115.700 -0.195 0.000 2.600 39 S HA 0.097 4.567 4.470 -0.001 0.000 0.265 39 S C 0.654 175.317 174.600 0.105 0.000 1.325 39 S CA -0.383 57.807 58.200 -0.015 0.000 1.002 39 S CB 0.997 64.256 63.200 0.098 0.000 0.921 39 S HN 0.421 nan 8.310 nan 0.000 0.554 40 C N 1.564 121.003 119.300 0.232 0.000 3.642 40 C HA 0.394 4.854 4.460 -0.001 0.000 0.305 40 C C 0.767 175.982 174.990 0.375 0.000 1.492 40 C CA -0.352 58.860 59.018 0.323 0.000 1.809 40 C CB -0.695 27.173 27.740 0.214 0.000 2.639 40 C HN 0.890 nan 8.230 nan 0.000 0.672 41 T N 1.431 116.189 114.554 0.341 0.000 2.823 41 T HA 0.728 5.078 4.350 -0.001 0.000 0.279 41 T C -0.913 173.995 174.700 0.347 0.000 0.998 41 T CA -0.153 62.112 62.100 0.276 0.000 0.994 41 T CB 0.513 69.490 68.868 0.182 0.000 0.960 41 T HN 0.249 nan 8.240 nan 0.000 0.448 42 L N 3.966 125.337 121.223 0.246 0.000 2.342 42 L HA 0.538 4.878 4.340 -0.001 0.000 0.271 42 L C -0.949 176.039 176.870 0.197 0.000 1.008 42 L CA -1.458 53.492 54.840 0.183 0.000 0.818 42 L CB 1.875 43.966 42.059 0.053 0.000 1.296 42 L HN 0.716 nan 8.230 nan 0.000 0.427 43 Y N 2.051 122.384 120.300 0.055 0.000 2.313 43 Y HA 0.553 5.102 4.550 -0.001 0.000 0.332 43 Y C -0.792 175.005 175.900 -0.171 0.000 1.071 43 Y CA -0.622 57.417 58.100 -0.102 0.000 1.169 43 Y CB 1.322 39.713 38.460 -0.115 0.000 1.192 43 Y HN 0.194 nan 8.280 nan 0.000 0.487 44 V N 6.848 126.129 119.914 -1.056 0.000 2.378 44 V HA 0.638 4.757 4.120 -0.001 0.000 0.288 44 V C 0.383 175.895 176.094 -0.971 0.000 1.016 44 V CA -0.404 61.437 62.300 -0.765 0.000 0.840 44 V CB 1.018 32.527 31.823 -0.524 0.000 0.994 44 V HN 1.039 nan 8.190 nan 0.000 0.431 45 G N 2.290 110.715 108.800 -0.625 0.000 2.471 45 G HA2 0.518 4.478 3.960 -0.001 0.000 0.332 45 G HA3 0.518 4.478 3.960 -0.001 0.000 0.332 45 G C 0.236 175.080 174.900 -0.094 0.000 1.176 45 G CA -0.445 44.478 45.100 -0.294 0.000 0.949 45 G HN 0.850 nan 8.290 nan 0.000 0.488 46 N N -1.903 116.787 118.700 -0.016 0.000 2.850 46 N HA -0.169 4.570 4.740 -0.001 0.000 0.249 46 N C 0.459 175.958 175.510 -0.018 0.000 1.060 46 N CA 0.633 53.679 53.050 -0.006 0.000 0.825 46 N CB -1.575 36.908 38.487 -0.007 0.000 1.132 46 N HN 0.494 nan 8.380 nan 0.000 0.564 47 L N -0.317 120.892 121.223 -0.022 0.000 2.468 47 L HA 0.206 4.546 4.340 -0.001 0.000 0.253 47 L C 1.333 178.200 176.870 -0.006 0.000 1.237 47 L CA 0.165 54.992 54.840 -0.021 0.000 0.823 47 L CB 0.309 42.339 42.059 -0.049 0.000 1.124 47 L HN 0.256 nan 8.230 nan 0.000 0.504 48 S N -0.866 114.834 115.700 0.000 0.000 2.672 48 S HA 0.273 4.743 4.470 -0.001 0.000 0.276 48 S C 0.884 175.528 174.600 0.072 0.000 1.207 48 S CA -0.555 57.637 58.200 -0.015 0.000 1.002 48 S CB 0.634 63.859 63.200 0.042 0.000 0.998 48 S HN 0.370 nan 8.310 nan 0.000 0.542 49 F N 1.316 121.163 119.950 -0.171 0.000 2.451 49 F HA 0.105 4.632 4.527 0.001 0.000 0.299 49 F C 0.877 176.280 175.800 -0.662 0.000 1.101 49 F CA 0.563 58.299 58.000 -0.441 0.000 1.436 49 F CB -0.924 37.711 39.000 -0.607 0.000 1.074 49 F HN 0.598 nan 8.300 nan 0.000 0.553 50 Y N -1.132 119.251 120.300 0.139 0.000 2.555 50 Y HA 0.196 4.746 4.550 -0.001 0.000 0.259 50 Y C 0.852 176.768 175.900 0.028 0.000 1.179 50 Y CA -0.470 57.668 58.100 0.064 0.000 1.230 50 Y CB -0.547 37.941 38.460 0.048 0.000 1.146 50 Y HN -0.319 nan 8.280 nan 0.000 0.526 51 T N 1.575 116.175 114.554 0.077 0.000 2.814 51 T HA 0.213 4.563 4.350 -0.001 0.000 0.297 51 T C 0.684 175.388 174.700 0.007 0.000 0.956 51 T CA -0.254 61.871 62.100 0.043 0.000 1.123 51 T CB 0.634 69.509 68.868 0.012 0.000 0.902 51 T HN 0.342 nan 8.240 nan 0.000 0.528 52 T N 0.037 114.604 114.554 0.022 0.000 2.881 52 T HA 0.324 4.674 4.350 -0.001 0.000 0.278 52 T C 1.269 175.971 174.700 0.005 0.000 0.982 52 T CA -0.894 61.210 62.100 0.007 0.000 0.989 52 T CB 1.283 70.166 68.868 0.025 0.000 1.058 52 T HN 0.655 nan 8.240 nan 0.000 0.529 53 E N -0.032 120.172 120.200 0.007 0.000 2.204 53 E HA -0.172 4.178 4.350 -0.001 0.000 0.194 53 E C 1.504 178.197 176.600 0.156 0.000 0.989 53 E CA 1.050 57.483 56.400 0.055 0.000 0.824 53 E CB -0.032 29.700 29.700 0.053 0.000 0.756 53 E HN 0.738 nan 8.360 nan 0.000 0.477 54 E N 0.702 120.953 120.200 0.085 0.000 2.072 54 E HA -0.173 4.177 4.350 -0.001 0.000 0.191 54 E C 2.059 178.729 176.600 0.116 0.000 0.985 54 E CA 1.363 57.811 56.400 0.081 0.000 0.801 54 E CB -0.049 29.666 29.700 0.024 0.000 0.750 54 E HN 0.376 nan 8.360 nan 0.000 0.452 55 Q N -0.083 119.769 119.800 0.087 0.000 2.083 55 Q HA -0.040 4.299 4.340 -0.001 0.000 0.198 55 Q C 2.268 178.340 176.000 0.120 0.000 0.969 55 Q CA 1.036 56.890 55.803 0.086 0.000 0.838 55 Q CB -0.125 28.650 28.738 0.061 0.000 0.900 55 Q HN 0.302 nan 8.270 nan 0.000 0.436 56 I N -0.250 120.380 120.570 0.100 0.000 2.208 56 I HA -0.317 3.853 4.170 -0.001 0.000 0.245 56 I C 1.930 178.122 176.117 0.124 0.000 1.097 56 I CA 1.380 62.733 61.300 0.090 0.000 1.363 56 I CB -0.326 37.608 38.000 -0.109 0.000 1.051 56 I HN 0.200 nan 8.210 nan 0.000 0.413 57 Y N 0.989 121.308 120.300 0.032 0.000 2.165 57 Y HA -0.313 4.237 4.550 -0.001 0.000 0.286 57 Y C 2.660 178.608 175.900 0.080 0.000 1.155 57 Y CA 2.078 60.199 58.100 0.036 0.000 1.164 57 Y CB -0.190 38.270 38.460 0.000 0.000 0.978 57 Y HN 0.156 nan 8.280 nan 0.000 0.513 58 E N -0.084 120.254 120.200 0.229 0.000 2.106 58 E HA -0.177 4.173 4.350 -0.001 0.000 0.192 58 E C 1.934 178.601 176.600 0.111 0.000 0.984 58 E CA 1.073 57.562 56.400 0.149 0.000 0.806 58 E CB -0.412 29.349 29.700 0.103 0.000 0.750 58 E HN 0.368 nan 8.360 nan 0.000 0.458 59 L N -0.790 120.504 121.223 0.118 0.000 2.102 59 L HA 0.111 4.451 4.340 -0.001 0.000 0.202 59 L C 1.723 178.571 176.870 -0.037 0.000 1.076 59 L CA 1.598 56.452 54.840 0.024 0.000 0.761 59 L CB -0.671 41.390 42.059 0.003 0.000 0.921 59 L HN 0.116 nan 8.230 nan 0.000 0.444 60 F N -0.210 119.742 119.950 0.004 0.000 2.604 60 F HA -0.023 4.504 4.527 0.000 0.000 0.298 60 F C 2.407 178.274 175.800 0.113 0.000 1.131 60 F CA 1.028 59.052 58.000 0.040 0.000 1.457 60 F CB -0.631 38.326 39.000 -0.071 0.000 1.095 60 F HN 0.065 nan 8.300 nan 0.000 0.574 61 S N -0.655 115.166 115.700 0.201 0.000 2.522 61 S HA -0.085 4.384 4.470 -0.001 0.000 0.227 61 S C 1.814 176.507 174.600 0.156 0.000 0.986 61 S CA 0.424 58.743 58.200 0.198 0.000 0.929 61 S CB -0.169 63.140 63.200 0.182 0.000 0.769 61 S HN 0.336 nan 8.310 nan 0.000 0.529 62 K N 1.476 121.933 120.400 0.094 0.000 2.442 62 K HA 0.006 4.325 4.320 -0.001 0.000 0.198 62 K C 1.876 178.504 176.600 0.047 0.000 1.042 62 K CA 1.147 57.461 56.287 0.045 0.000 0.958 62 K CB -0.003 32.493 32.500 -0.008 0.000 0.766 62 K HN 0.384 nan 8.250 nan 0.000 0.474 63 S N -0.899 114.849 115.700 0.081 0.000 2.539 63 S HA 0.280 4.749 4.470 -0.001 0.000 0.221 63 S C 0.353 174.978 174.600 0.040 0.000 0.987 63 S CA 0.042 58.264 58.200 0.037 0.000 0.929 63 S CB 0.852 64.029 63.200 -0.038 0.000 0.832 63 S HN 0.272 nan 8.310 nan 0.000 0.492 64 G N 0.307 109.207 108.800 0.167 0.000 2.347 64 G HA2 0.231 4.191 3.960 -0.001 0.000 0.321 64 G HA3 0.231 4.191 3.960 -0.001 0.000 0.321 64 G C -2.259 172.859 174.900 0.363 0.000 1.412 64 G CA -0.984 44.245 45.100 0.214 0.000 0.990 64 G HN 0.187 nan 8.290 nan 0.000 0.637 65 D N 0.024 120.628 120.400 0.339 0.000 2.390 65 D HA 0.457 5.096 4.640 -0.001 0.000 0.249 65 D C 0.770 177.296 176.300 0.378 0.000 1.144 65 D CA 0.386 54.596 54.000 0.351 0.000 0.880 65 D CB 0.963 41.955 40.800 0.320 0.000 1.182 65 D HN 0.460 nan 8.370 nan 0.000 0.451 66 I N 2.694 123.358 120.570 0.156 0.000 2.428 66 I HA 0.114 4.284 4.170 -0.001 0.000 0.289 66 I C 1.578 177.622 176.117 -0.122 0.000 1.019 66 I CA -0.283 60.902 61.300 -0.193 0.000 1.351 66 I CB 1.537 39.267 38.000 -0.450 0.000 1.412 66 I HN 0.414 nan 8.210 nan 0.000 0.513 67 K N 5.055 125.166 120.400 -0.482 0.000 2.168 67 K HA 0.162 4.482 4.320 -0.001 0.000 0.201 67 K C 0.422 176.871 176.600 -0.252 0.000 1.049 67 K CA 0.743 56.647 56.287 -0.639 0.000 0.974 67 K CB 0.520 32.326 32.500 -1.157 0.000 0.792 67 K HN 0.559 nan 8.250 nan 0.000 0.463 68 K N 0.257 120.481 120.400 -0.295 0.000 2.562 68 K HA 0.363 4.683 4.320 -0.001 0.000 0.267 68 K C -1.831 174.587 176.600 -0.304 0.000 0.938 68 K CA -0.619 55.543 56.287 -0.208 0.000 0.840 68 K CB 1.615 33.997 32.500 -0.196 0.000 1.390 68 K HN -0.009 nan 8.250 nan 0.000 0.428 69 I N 4.591 125.016 120.570 -0.242 0.000 2.466 69 I HA 0.398 4.568 4.170 -0.001 0.000 0.289 69 I C -0.797 175.179 176.117 -0.234 0.000 1.026 69 I CA -0.808 60.315 61.300 -0.295 0.000 1.078 69 I CB 1.814 39.606 38.000 -0.347 0.000 1.249 69 I HN 0.466 nan 8.210 nan 0.000 0.429 70 I N 6.486 126.904 120.570 -0.254 0.000 2.382 70 I HA 0.335 4.505 4.170 -0.001 0.000 0.286 70 I C -0.231 175.749 176.117 -0.229 0.000 1.002 70 I CA -0.641 60.498 61.300 -0.268 0.000 1.135 70 I CB 1.452 39.181 38.000 -0.451 0.000 1.288 70 I HN 0.364 nan 8.210 nan 0.000 0.448 71 M N 4.507 123.948 119.600 -0.264 0.000 2.200 71 M HA 0.244 4.723 4.480 -0.001 0.000 0.355 71 M C 0.661 176.666 176.300 -0.491 0.000 1.283 71 M CA -0.142 54.943 55.300 -0.359 0.000 1.124 71 M CB 0.766 33.202 32.600 -0.273 0.000 1.625 71 M HN 0.629 nan 8.290 nan 0.000 0.463 72 G N 4.442 112.680 108.800 -0.938 0.000 2.406 72 G HA2 0.521 4.481 3.960 -0.001 0.000 0.251 72 G HA3 0.521 4.481 3.960 -0.001 0.000 0.251 72 G C -0.502 173.999 174.900 -0.665 0.000 1.271 72 G CA -0.502 43.745 45.100 -1.422 0.000 0.859 72 G HN 0.677 nan 8.290 nan 0.000 0.540 73 L N 1.172 122.223 121.223 -0.287 0.000 2.301 73 L HA 0.402 4.741 4.340 -0.001 0.000 0.264 73 L C -0.089 176.859 176.870 0.128 0.000 1.016 73 L CA -1.202 53.588 54.840 -0.084 0.000 0.821 73 L CB 2.175 44.236 42.059 0.002 0.000 1.346 73 L HN 0.388 nan 8.230 nan 0.000 0.429 74 D N 1.477 121.901 120.400 0.040 0.000 2.358 74 D HA -0.018 4.622 4.640 -0.001 0.000 0.258 74 D C 0.775 177.160 176.300 0.142 0.000 1.223 74 D CA 0.226 54.255 54.000 0.050 0.000 0.886 74 D CB 1.246 42.005 40.800 -0.069 0.000 1.120 74 D HN 0.492 nan 8.370 nan 0.000 0.482 75 K N 3.355 123.853 120.400 0.163 0.000 2.089 75 K HA -0.205 4.114 4.320 -0.001 0.000 0.210 75 K C 1.682 178.187 176.600 -0.158 0.000 1.048 75 K CA 1.517 57.771 56.287 -0.054 0.000 0.926 75 K CB 0.177 32.647 32.500 -0.049 0.000 0.714 75 K HN 0.552 nan 8.250 nan 0.000 0.448 76 M N -0.942 118.620 119.600 -0.063 0.000 2.545 76 M HA 0.002 4.481 4.480 -0.001 0.000 0.264 76 M C 1.692 177.967 176.300 -0.040 0.000 1.155 76 M CA 0.835 56.097 55.300 -0.063 0.000 1.162 76 M CB 0.336 32.911 32.600 -0.042 0.000 1.330 76 M HN -0.074 nan 8.290 nan 0.000 0.479 77 K N 0.222 120.604 120.400 -0.029 0.000 2.361 77 K HA 0.066 4.386 4.320 -0.001 0.000 0.196 77 K C 0.099 176.687 176.600 -0.020 0.000 1.039 77 K CA 0.185 56.454 56.287 -0.029 0.000 1.001 77 K CB 0.445 32.916 32.500 -0.047 0.000 0.795 77 K HN -0.008 nan 8.250 nan 0.000 0.495 78 K N 1.244 121.649 120.400 0.008 0.000 3.069 78 K HA -0.131 4.189 4.320 -0.001 0.000 0.267 78 K C -0.334 176.259 176.600 -0.012 0.000 1.082 78 K CA 1.384 57.703 56.287 0.052 0.000 0.782 78 K CB -2.701 29.831 32.500 0.054 0.000 1.230 78 K HN 0.543 nan 8.250 nan 0.000 0.488 79 T N -3.278 111.228 114.554 -0.079 0.000 2.932 79 T HA 0.731 5.081 4.350 -0.001 0.000 0.289 79 T C 0.271 174.813 174.700 -0.263 0.000 1.039 79 T CA -0.407 61.599 62.100 -0.157 0.000 1.024 79 T CB 2.198 70.959 68.868 -0.178 0.000 1.090 79 T HN 0.346 nan 8.240 nan 0.000 0.496 80 A N 0.408 123.046 122.820 -0.303 0.000 2.591 80 A HA 0.161 4.481 4.320 -0.001 0.000 0.244 80 A C 1.464 178.710 177.584 -0.563 0.000 1.031 80 A CA -0.329 51.490 52.037 -0.363 0.000 0.767 80 A CB -0.828 17.987 19.000 -0.308 0.000 0.942 80 A HN 1.046 nan 8.150 nan 0.000 0.514 81 C N 1.564 120.607 119.300 -0.428 0.000 2.674 81 C HA 0.489 4.948 4.460 -0.001 0.000 0.276 81 C C 1.824 176.883 174.990 0.115 0.000 1.300 81 C CA 0.933 59.754 59.018 -0.329 0.000 1.732 81 C CB -0.962 26.756 27.740 -0.037 0.000 2.076 81 C HN 1.768 nan 8.230 nan 0.000 0.548 82 G N 0.211 109.091 108.800 0.134 0.000 2.145 82 G HA2 -0.081 3.878 3.960 -0.001 0.000 0.145 82 G HA3 -0.081 3.878 3.960 -0.001 0.000 0.145 82 G C -0.204 174.802 174.900 0.176 0.000 1.017 82 G CA 0.181 45.442 45.100 0.268 0.000 0.682 82 G HN 0.873 nan 8.290 nan 0.000 0.504 83 F N -1.497 118.376 119.950 -0.128 0.000 2.779 83 F HA 0.814 5.340 4.527 -0.001 0.000 0.316 83 F C -0.135 175.431 175.800 -0.389 0.000 1.164 83 F CA -1.019 56.793 58.000 -0.314 0.000 0.924 83 F CB 0.786 39.635 39.000 -0.253 0.000 1.348 83 F HN 0.978 nan 8.300 nan 0.000 0.467 84 C N -0.410 118.571 119.300 -0.532 0.000 3.259 84 C HA 0.803 5.262 4.460 -0.001 0.000 0.344 84 C C -2.122 172.467 174.990 -0.668 0.000 1.401 84 C CA -1.358 57.283 59.018 -0.628 0.000 1.219 84 C CB 1.054 28.501 27.740 -0.489 0.000 1.521 84 C HN 0.971 nan 8.230 nan 0.000 0.455 85 F N 0.950 120.777 119.950 -0.206 0.000 2.507 85 F HA 0.703 5.229 4.527 -0.002 0.000 0.325 85 F C 0.076 175.684 175.800 -0.321 0.000 1.116 85 F CA -0.749 57.157 58.000 -0.157 0.000 0.930 85 F CB 2.239 41.229 39.000 -0.016 0.000 1.146 85 F HN 0.561 nan 8.300 nan 0.000 0.447 86 V N 2.419 122.215 119.914 -0.197 0.000 2.448 86 V HA 0.394 4.513 4.120 -0.001 0.000 0.295 86 V C -0.614 175.307 176.094 -0.289 0.000 1.025 86 V CA -0.813 61.234 62.300 -0.420 0.000 0.859 86 V CB 1.720 33.115 31.823 -0.712 0.000 0.988 86 V HN 0.776 nan 8.190 nan 0.000 0.431 87 E N 3.747 123.729 120.200 -0.363 0.000 2.165 87 E HA 0.510 4.859 4.350 -0.001 0.000 0.266 87 E C -1.658 174.708 176.600 -0.389 0.000 0.889 87 E CA -0.523 55.732 56.400 -0.242 0.000 0.756 87 E CB 1.311 30.907 29.700 -0.173 0.000 1.131 87 E HN 0.588 nan 8.360 nan 0.000 0.411 88 Y N 2.336 122.587 120.300 -0.082 0.000 2.392 88 Y HA 0.167 4.716 4.550 -0.000 0.000 0.323 88 Y C 0.519 176.353 175.900 -0.111 0.000 1.291 88 Y CA -0.240 57.822 58.100 -0.063 0.000 1.345 88 Y CB 0.616 39.117 38.460 0.069 0.000 1.320 88 Y HN 0.624 nan 8.280 nan 0.000 0.518 89 Y N -0.489 119.957 120.300 0.243 0.000 2.448 89 Y HA 0.044 4.594 4.550 -0.000 0.000 0.289 89 Y C 0.847 176.834 175.900 0.144 0.000 1.114 89 Y CA 0.568 58.758 58.100 0.151 0.000 1.235 89 Y CB 0.291 38.822 38.460 0.118 0.000 1.045 89 Y HN 0.410 nan 8.280 nan 0.000 0.554 90 S N -0.938 114.944 115.700 0.303 0.000 2.536 90 S HA 0.363 4.832 4.470 -0.001 0.000 0.287 90 S C 0.549 175.245 174.600 0.160 0.000 1.101 90 S CA -1.029 57.288 58.200 0.194 0.000 0.950 90 S CB 2.449 65.740 63.200 0.152 0.000 1.056 90 S HN 0.237 nan 8.310 nan 0.000 0.481 91 R N 1.271 121.848 120.500 0.128 0.000 2.120 91 R HA -0.070 4.270 4.340 -0.001 0.000 0.234 91 R C 2.147 178.514 176.300 0.113 0.000 1.123 91 R CA 1.502 57.684 56.100 0.136 0.000 0.975 91 R CB -0.870 29.464 30.300 0.056 0.000 0.866 91 R HN 0.879 nan 8.270 nan 0.000 0.446 92 A N 1.151 124.011 122.820 0.067 0.000 1.940 92 A HA -0.195 4.125 4.320 -0.001 0.000 0.219 92 A C 1.480 179.055 177.584 -0.015 0.000 1.176 92 A CA 1.957 54.020 52.037 0.042 0.000 0.631 92 A CB -0.381 18.642 19.000 0.038 0.000 0.814 92 A HN 0.343 nan 8.150 nan 0.000 0.446 93 D N -0.294 120.061 120.400 -0.074 0.000 2.183 93 D HA 0.084 4.723 4.640 -0.001 0.000 0.203 93 D C 2.126 178.032 176.300 -0.658 0.000 0.969 93 D CA 1.265 55.101 54.000 -0.273 0.000 0.842 93 D CB -0.301 40.383 40.800 -0.194 0.000 0.957 93 D HN 0.435 nan 8.370 nan 0.000 0.484 94 A N 0.873 123.403 122.820 -0.484 0.000 1.929 94 A HA -0.133 4.187 4.320 -0.001 0.000 0.216 94 A C 1.994 179.474 177.584 -0.174 0.000 1.176 94 A CA 0.988 52.799 52.037 -0.377 0.000 0.628 94 A CB -0.326 18.823 19.000 0.248 0.000 0.816 94 A HN 0.149 nan 8.150 nan 0.000 0.444 95 E N 0.203 120.448 120.200 0.076 0.000 2.077 95 E HA -0.171 4.179 4.350 -0.001 0.000 0.193 95 E C 1.534 178.054 176.600 -0.132 0.000 0.989 95 E CA 1.087 57.551 56.400 0.107 0.000 0.800 95 E CB -0.236 29.572 29.700 0.180 0.000 0.746 95 E HN 0.511 nan 8.360 nan 0.000 0.452 96 N N 0.741 119.348 118.700 -0.156 0.000 2.244 96 N HA -0.100 4.639 4.740 -0.001 0.000 0.183 96 N C 1.695 177.063 175.510 -0.237 0.000 1.016 96 N CA 1.095 54.032 53.050 -0.189 0.000 0.866 96 N CB -0.142 38.342 38.487 -0.005 0.000 0.980 96 N HN 0.124 nan 8.380 nan 0.000 0.430 97 A N 0.687 123.364 122.820 -0.239 0.000 1.898 97 A HA -0.078 4.241 4.320 -0.001 0.000 0.216 97 A C 2.265 179.720 177.584 -0.215 0.000 1.181 97 A CA 1.124 53.051 52.037 -0.184 0.000 0.620 97 A CB -0.383 18.610 19.000 -0.012 0.000 0.819 97 A HN 0.124 nan 8.150 nan 0.000 0.442 98 M N -0.183 119.253 119.600 -0.273 0.000 2.117 98 M HA -0.096 4.383 4.480 -0.001 0.000 0.262 98 M C 2.109 178.271 176.300 -0.229 0.000 1.065 98 M CA 1.549 56.678 55.300 -0.284 0.000 1.114 98 M CB -0.387 31.957 32.600 -0.427 0.000 1.361 98 M HN 0.390 nan 8.290 nan 0.000 0.408 99 R N -1.867 118.378 120.500 -0.425 0.000 2.073 99 R HA -0.097 4.243 4.340 -0.001 0.000 0.229 99 R C 1.140 176.864 176.300 -0.960 0.000 1.120 99 R CA 1.466 57.077 56.100 -0.815 0.000 0.967 99 R CB -0.146 29.363 30.300 -1.318 0.000 0.862 99 R HN 0.415 nan 8.270 nan 0.000 0.436 100 Y N -1.456 118.706 120.300 -0.231 0.000 2.453 100 Y HA 0.312 4.861 4.550 -0.001 0.000 0.247 100 Y C 1.528 177.314 175.900 -0.190 0.000 1.124 100 Y CA -0.453 57.517 58.100 -0.218 0.000 1.243 100 Y CB 0.406 38.755 38.460 -0.185 0.000 1.213 100 Y HN -0.071 nan 8.280 nan 0.000 0.523 101 I N -0.916 119.578 120.570 -0.127 0.000 3.445 101 I HA 0.011 4.180 4.170 -0.001 0.000 0.288 101 I C 0.554 176.579 176.117 -0.153 0.000 1.198 101 I CA -0.100 61.072 61.300 -0.213 0.000 1.417 101 I CB 0.076 37.795 38.000 -0.467 0.000 1.205 101 I HN -0.003 nan 8.210 nan 0.000 0.448 102 N N 1.806 120.445 118.700 -0.101 0.000 2.357 102 N HA 0.019 4.758 4.740 -0.001 0.000 0.257 102 N C 0.910 176.430 175.510 0.018 0.000 1.250 102 N CA 1.567 54.604 53.050 -0.022 0.000 0.862 102 N CB 0.658 39.144 38.487 -0.002 0.000 1.066 102 N HN 0.451 nan 8.380 nan 0.000 0.468 103 G N 1.201 110.014 108.800 0.021 0.000 2.179 103 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.260 103 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.260 103 G C 0.327 175.237 174.900 0.017 0.000 0.977 103 G CA 0.881 46.000 45.100 0.033 0.000 0.641 103 G HN 1.023 nan 8.290 nan 0.000 0.533 104 T N -2.233 112.316 114.554 -0.007 0.000 2.889 104 T HA 0.764 5.113 4.350 -0.001 0.000 0.278 104 T C 0.213 174.903 174.700 -0.017 0.000 0.995 104 T CA -0.865 61.224 62.100 -0.017 0.000 0.966 104 T CB 1.563 70.407 68.868 -0.041 0.000 1.237 104 T HN 0.280 nan 8.240 nan 0.000 0.591 105 R N 0.635 121.124 120.500 -0.018 0.000 2.308 105 R HA 0.566 4.906 4.340 -0.001 0.000 0.305 105 R C -1.118 175.178 176.300 -0.007 0.000 1.053 105 R CA -0.709 55.386 56.100 -0.008 0.000 0.957 105 R CB 0.816 31.113 30.300 -0.006 0.000 1.022 105 R HN 0.579 nan 8.270 nan 0.000 0.461 106 L N 2.871 124.101 121.223 0.012 0.000 2.406 106 L HA 0.227 4.566 4.340 -0.001 0.000 0.270 106 L C -0.646 176.242 176.870 0.030 0.000 0.982 106 L CA -0.054 54.807 54.840 0.034 0.000 0.843 106 L CB 1.267 43.374 42.059 0.080 0.000 1.225 106 L HN 0.737 nan 8.230 nan 0.000 0.412 107 D N 3.602 124.019 120.400 0.028 0.000 2.699 107 D HA -0.219 4.420 4.640 -0.001 0.000 0.239 107 D C 0.292 176.603 176.300 0.018 0.000 1.136 107 D CA 1.497 55.513 54.000 0.027 0.000 0.668 107 D CB -0.696 40.126 40.800 0.036 0.000 1.060 107 D HN 0.931 nan 8.370 nan 0.000 0.429 108 D N -2.083 118.324 120.400 0.011 0.000 2.978 108 D HA -0.257 4.382 4.640 -0.001 0.000 0.205 108 D C 0.289 176.590 176.300 0.002 0.000 1.093 108 D CA 1.663 55.666 54.000 0.005 0.000 1.006 108 D CB -0.985 39.818 40.800 0.005 0.000 1.116 108 D HN 0.850 nan 8.370 nan 0.000 0.419 109 R N -0.094 120.408 120.500 0.003 0.000 2.744 109 R HA 0.636 4.975 4.340 -0.001 0.000 0.279 109 R C -0.034 176.267 176.300 0.001 0.000 0.977 109 R CA -0.996 55.102 56.100 -0.002 0.000 0.906 109 R CB 1.571 31.865 30.300 -0.010 0.000 1.197 109 R HN -0.185 nan 8.270 nan 0.000 0.463 110 I N 4.673 125.243 120.570 -0.000 0.000 2.505 110 I HA 0.100 4.269 4.170 -0.001 0.000 0.287 110 I C 0.808 176.928 176.117 0.004 0.000 1.104 110 I CA -0.060 61.242 61.300 0.003 0.000 1.387 110 I CB -0.275 37.728 38.000 0.005 0.000 1.404 110 I HN 0.677 nan 8.210 nan 0.000 0.528 111 I N 5.996 126.571 120.570 0.009 0.000 2.707 111 I HA 0.727 4.897 4.170 -0.001 0.000 0.309 111 I C -0.181 175.944 176.117 0.013 0.000 1.001 111 I CA -1.055 60.251 61.300 0.010 0.000 1.129 111 I CB 1.877 39.898 38.000 0.035 0.000 1.308 111 I HN 0.602 nan 8.210 nan 0.000 0.466 112 R N 1.803 122.305 120.500 0.002 0.000 2.561 112 R HA 0.633 4.972 4.340 -0.001 0.000 0.297 112 R C -0.894 175.404 176.300 -0.002 0.000 0.969 112 R CA -0.508 55.599 56.100 0.011 0.000 0.879 112 R CB 1.634 31.948 30.300 0.024 0.000 1.178 112 R HN 0.839 nan 8.270 nan 0.000 0.445 113 T N -1.097 113.459 114.554 0.005 0.000 2.945 113 T HA 0.491 4.841 4.350 -0.001 0.000 0.286 113 T C -0.687 174.001 174.700 -0.020 0.000 1.025 113 T CA -0.629 61.462 62.100 -0.014 0.000 1.039 113 T CB 1.749 70.615 68.868 -0.003 0.000 1.068 113 T HN 0.695 nan 8.240 nan 0.000 0.497 114 D N -0.214 120.197 120.400 0.018 0.000 2.753 114 D HA 0.349 4.988 4.640 -0.001 0.000 0.224 114 D C -1.417 174.919 176.300 0.061 0.000 1.213 114 D CA -0.658 53.357 54.000 0.026 0.000 0.833 114 D CB 1.168 42.028 40.800 0.100 0.000 1.607 114 D HN 0.708 nan 8.370 nan 0.000 0.463 115 W N 1.832 123.205 121.300 0.122 0.000 2.181 115 W HA 0.266 4.925 4.660 -0.001 0.000 0.335 115 W C 0.608 177.206 176.519 0.131 0.000 1.310 115 W CA -0.112 57.302 57.345 0.116 0.000 1.226 115 W CB 0.599 30.103 29.460 0.073 0.000 1.155 115 W HN 0.162 nan 8.180 nan 0.000 0.565 116 D N 1.444 122.117 120.400 0.454 0.000 2.646 116 D HA 0.297 4.937 4.640 -0.001 0.000 0.245 116 D C 0.675 177.088 176.300 0.187 0.000 1.099 116 D CA -0.213 53.975 54.000 0.314 0.000 0.849 116 D CB 2.189 43.236 40.800 0.412 0.000 1.448 116 D HN 0.452 nan 8.370 nan 0.000 0.489 117 A N 2.601 125.452 122.820 0.052 0.000 1.948 117 A HA 0.222 4.541 4.320 -0.001 0.000 0.220 117 A C 1.129 178.720 177.584 0.012 0.000 1.177 117 A CA 1.657 53.654 52.037 -0.067 0.000 0.636 117 A CB -0.473 18.339 19.000 -0.313 0.000 0.815 117 A HN 0.835 nan 8.150 nan 0.000 0.449 118 G N -3.051 105.766 108.800 0.028 0.000 2.322 118 G HA2 0.358 4.317 3.960 -0.001 0.000 0.289 118 G HA3 0.358 4.317 3.960 -0.001 0.000 0.289 118 G C -0.688 174.183 174.900 -0.049 0.000 1.687 118 G CA -0.411 44.707 45.100 0.030 0.000 0.944 118 G HN 0.724 nan 8.290 nan 0.000 0.718 119 F N 1.668 121.484 119.950 -0.223 0.000 2.506 119 F HA 0.681 5.207 4.527 -0.002 0.000 0.351 119 F C 0.506 176.209 175.800 -0.161 0.000 1.136 119 F CA 0.382 58.179 58.000 -0.338 0.000 1.298 119 F CB 0.734 39.534 39.000 -0.333 0.000 1.145 119 F HN 0.460 nan 8.300 nan 0.000 0.593 120 K N 3.432 123.070 120.400 -1.270 0.000 2.542 120 K HA 0.157 4.477 4.320 -0.001 0.000 0.259 120 K C -1.400 174.531 176.600 -1.116 0.000 0.932 120 K CA -1.193 54.596 56.287 -0.830 0.000 0.820 120 K CB 1.849 34.140 32.500 -0.348 0.000 1.345 120 K HN 0.495 nan 8.250 nan 0.000 0.432 121 E N 0.621 120.467 120.200 -0.590 0.000 2.652 121 E HA 0.025 4.374 4.350 -0.001 0.000 0.255 121 E C 0.848 177.343 176.600 -0.175 0.000 0.952 121 E CA 2.272 58.502 56.400 -0.283 0.000 0.947 121 E CB 0.037 29.712 29.700 -0.042 0.000 0.912 121 E HN 0.732 nan 8.360 nan 0.000 0.489 122 G N 5.382 114.160 108.800 -0.036 0.000 2.213 122 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.226 122 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.226 122 G C 1.097 176.074 174.900 0.128 0.000 0.992 122 G CA 0.251 45.445 45.100 0.157 0.000 0.632 122 G HN 0.478 nan 8.290 nan 0.000 0.511 123 R N 0.260 120.721 120.500 -0.065 0.000 2.275 123 R HA 0.052 4.392 4.340 -0.001 0.000 0.199 123 R C 2.184 178.750 176.300 0.444 0.000 0.989 123 R CA 1.553 57.707 56.100 0.090 0.000 1.016 123 R CB -0.092 30.078 30.300 -0.217 0.000 0.918 123 R HN 0.648 nan 8.270 nan 0.000 0.473 124 Q N -0.885 119.101 119.800 0.309 0.000 2.451 124 Q HA 0.038 4.378 4.340 -0.001 0.000 0.206 124 Q C -0.233 175.786 176.000 0.032 0.000 0.947 124 Q CA 0.665 56.614 55.803 0.245 0.000 0.937 124 Q CB -0.124 28.566 28.738 -0.080 0.000 1.025 124 Q HN 0.289 nan 8.270 nan 0.000 0.511 125 Y N 0.403 120.934 120.300 0.385 0.000 2.323 125 Y HA 0.550 5.101 4.550 0.002 0.000 0.331 125 Y C 1.267 177.350 175.900 0.304 0.000 1.092 125 Y CA -1.356 56.914 58.100 0.284 0.000 1.150 125 Y CB 1.126 39.687 38.460 0.168 0.000 1.200 125 Y HN 0.040 nan 8.280 nan 0.000 0.472 126 G N 2.038 111.106 108.800 0.446 0.000 2.414 126 G HA2 0.075 4.035 3.960 -0.001 0.000 0.236 126 G HA3 0.075 4.035 3.960 -0.001 0.000 0.236 126 G C 0.413 175.433 174.900 0.201 0.000 1.293 126 G CA -0.535 44.739 45.100 0.290 0.000 0.869 126 G HN 0.849 nan 8.290 nan 0.000 0.556 127 R N 1.494 122.064 120.500 0.117 0.000 2.334 127 R HA 0.127 4.467 4.340 -0.001 0.000 0.216 127 R C 1.593 177.945 176.300 0.087 0.000 0.905 127 R CA 0.111 56.275 56.100 0.106 0.000 1.064 127 R CB 0.624 30.956 30.300 0.052 0.000 1.046 127 R HN 0.561 nan 8.270 nan 0.000 0.508 128 G N 1.484 110.331 108.800 0.078 0.000 2.265 128 G HA2 -0.107 3.853 3.960 -0.001 0.000 0.240 128 G HA3 -0.107 3.853 3.960 -0.001 0.000 0.240 128 G C 0.678 175.605 174.900 0.046 0.000 1.270 128 G CA -0.476 44.658 45.100 0.056 0.000 0.901 128 G HN 0.151 nan 8.290 nan 0.000 0.507 129 R N 2.092 122.611 120.500 0.032 0.000 2.153 129 R HA -0.158 4.181 4.340 -0.001 0.000 0.252 129 R C 2.315 178.623 176.300 0.013 0.000 1.158 129 R CA 1.817 57.933 56.100 0.027 0.000 0.975 129 R CB -1.407 28.902 30.300 0.015 0.000 0.871 129 R HN 0.531 nan 8.270 nan 0.000 0.450 130 S N -1.110 114.590 115.700 0.000 0.000 2.593 130 S HA 0.366 4.835 4.470 -0.001 0.000 0.217 130 S C 1.364 175.970 174.600 0.011 0.000 0.966 130 S CA 0.327 58.528 58.200 0.002 0.000 0.914 130 S CB 0.763 63.960 63.200 -0.005 0.000 0.776 130 S HN 0.633 nan 8.310 nan 0.000 0.523 131 G N 0.851 109.666 108.800 0.024 0.000 2.541 131 G HA2 -0.099 3.861 3.960 -0.001 0.000 0.201 131 G HA3 -0.099 3.861 3.960 -0.001 0.000 0.201 131 G C 0.477 175.410 174.900 0.055 0.000 1.026 131 G CA -0.262 44.857 45.100 0.031 0.000 0.687 131 G HN 0.810 nan 8.290 nan 0.000 0.492 132 G N -0.048 108.778 108.800 0.044 0.000 2.504 132 G HA2 0.495 4.454 3.960 -0.001 0.000 0.257 132 G HA3 0.495 4.454 3.960 -0.001 0.000 0.257 132 G C 0.066 175.034 174.900 0.113 0.000 1.451 132 G CA 0.027 45.166 45.100 0.065 0.000 1.059 132 G HN 0.509 nan 8.290 nan 0.000 0.550 133 Q N -1.170 118.717 119.800 0.144 0.000 2.327 133 Q HA 0.213 4.552 4.340 -0.001 0.000 0.254 133 Q C 1.645 177.685 176.000 0.066 0.000 0.952 133 Q CA -0.637 55.224 55.803 0.097 0.000 0.884 133 Q CB 1.912 30.711 28.738 0.101 0.000 1.224 133 Q HN 0.203 nan 8.270 nan 0.000 0.422 134 V N 2.855 122.797 119.914 0.047 0.000 2.324 134 V HA -0.354 3.765 4.120 -0.001 0.000 0.250 134 V C 2.299 178.454 176.094 0.102 0.000 1.060 134 V CA 2.383 64.729 62.300 0.077 0.000 1.042 134 V CB -0.670 31.209 31.823 0.093 0.000 0.650 134 V HN 0.816 nan 8.190 nan 0.000 0.450 135 R N 0.217 120.770 120.500 0.087 0.000 2.133 135 R HA -0.240 4.099 4.340 -0.001 0.000 0.247 135 R C 1.795 178.149 176.300 0.091 0.000 1.151 135 R CA 2.264 58.424 56.100 0.100 0.000 0.971 135 R CB -0.429 29.911 30.300 0.067 0.000 0.866 135 R HN 0.566 nan 8.270 nan 0.000 0.447 136 D N 0.027 120.466 120.400 0.065 0.000 2.363 136 D HA -0.073 4.567 4.640 -0.001 0.000 0.220 136 D C 1.377 177.653 176.300 -0.040 0.000 0.994 136 D CA 0.411 54.435 54.000 0.041 0.000 0.890 136 D CB 0.180 41.038 40.800 0.097 0.000 0.906 136 D HN 0.315 nan 8.370 nan 0.000 0.530 137 E N 0.108 120.218 120.200 -0.150 0.000 2.107 137 E HA -0.115 4.234 4.350 -0.001 0.000 0.191 137 E C 1.162 177.384 176.600 -0.630 0.000 0.982 137 E CA 0.854 56.974 56.400 -0.467 0.000 0.809 137 E CB -0.140 29.090 29.700 -0.782 0.000 0.756 137 E HN 0.533 nan 8.360 nan 0.000 0.459 138 Y N -0.107 120.222 120.300 0.048 0.000 2.467 138 Y HA 0.261 4.811 4.550 -0.000 0.000 0.250 138 Y C 0.503 176.432 175.900 0.050 0.000 1.155 138 Y CA -0.504 57.623 58.100 0.044 0.000 1.249 138 Y CB 0.288 38.768 38.460 0.034 0.000 1.146 138 Y HN -0.292 nan 8.280 nan 0.000 0.524 139 R N 1.956 122.535 120.500 0.132 0.000 2.504 139 R HA -0.063 4.276 4.340 -0.001 0.000 0.291 139 R C 0.457 176.838 176.300 0.134 0.000 0.974 139 R CA 0.619 56.787 56.100 0.113 0.000 1.077 139 R CB 0.157 30.497 30.300 0.067 0.000 0.926 139 R HN 0.464 nan 8.270 nan 0.000 0.407 140 Q N 1.733 121.615 119.800 0.138 0.000 2.188 140 Q HA 0.019 4.358 4.340 -0.001 0.000 0.212 140 Q C -0.773 175.358 176.000 0.219 0.000 0.846 140 Q CA -0.033 55.864 55.803 0.157 0.000 0.989 140 Q CB 0.582 29.385 28.738 0.109 0.000 1.114 140 Q HN 0.632 nan 8.270 nan 0.000 0.488 141 D N -1.430 119.092 120.400 0.202 0.000 2.299 141 D HA 0.142 4.781 4.640 -0.001 0.000 0.243 141 D C -1.031 175.350 176.300 0.136 0.000 0.982 141 D CA -0.774 53.340 54.000 0.190 0.000 0.924 141 D CB 0.727 41.582 40.800 0.092 0.000 1.238 141 D HN -0.075 nan 8.370 nan 0.000 0.484 142 Y N 0.351 120.587 120.300 -0.106 0.000 2.313 142 Y HA 0.363 4.912 4.550 -0.001 0.000 0.332 142 Y C -0.867 174.886 175.900 -0.245 0.000 1.071 142 Y CA -0.202 57.631 58.100 -0.445 0.000 1.169 142 Y CB 1.167 39.241 38.460 -0.644 0.000 1.192 142 Y HN 0.394 nan 8.280 nan 0.000 0.487 143 D N 4.747 124.679 120.400 -0.781 0.000 2.386 143 D HA 0.267 4.906 4.640 -0.001 0.000 0.247 143 D C -0.139 175.786 176.300 -0.624 0.000 1.336 143 D CA -0.140 53.569 54.000 -0.486 0.000 0.976 143 D CB 1.628 42.232 40.800 -0.326 0.000 1.257 143 D HN 0.769 nan 8.370 nan 0.000 0.570 144 A N 2.275 124.851 122.820 -0.408 0.000 2.239 144 A HA 0.166 4.486 4.320 -0.001 0.000 0.209 144 A C 1.698 179.177 177.584 -0.175 0.000 1.171 144 A CA 1.223 53.113 52.037 -0.244 0.000 0.768 144 A CB 0.016 19.021 19.000 0.009 0.000 0.790 144 A HN 0.529 nan 8.150 nan 0.000 0.478 145 G N -1.128 107.538 108.800 -0.224 0.000 2.887 145 G HA2 0.127 4.086 3.960 -0.001 0.000 0.211 145 G HA3 0.127 4.086 3.960 -0.001 0.000 0.211 145 G C 1.143 175.723 174.900 -0.532 0.000 1.152 145 G CA -0.209 44.779 45.100 -0.186 0.000 0.769 145 G HN 0.467 nan 8.290 nan 0.000 0.541 146 R N -0.147 119.924 120.500 -0.715 0.000 2.662 146 R HA 0.322 4.661 4.340 -0.001 0.000 0.396 146 R C 0.931 176.745 176.300 -0.809 0.000 1.096 146 R CA 0.170 55.474 56.100 -1.327 0.000 1.081 146 R CB 0.755 30.592 30.300 -0.772 0.000 1.382 146 R HN 0.226 nan 8.270 nan 0.000 0.580 147 G N 0.859 109.389 108.800 -0.449 0.000 2.212 147 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.255 147 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.255 147 G C 0.628 175.393 174.900 -0.225 0.000 1.062 147 G CA 0.217 45.232 45.100 -0.141 0.000 0.815 147 G HN 0.754 nan 8.290 nan 0.000 0.497 148 G N -0.965 107.516 108.800 -0.532 0.000 2.523 148 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.271 148 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.271 148 G C 0.408 174.841 174.900 -0.779 0.000 1.146 148 G CA 0.338 44.867 45.100 -0.952 0.000 0.961 148 G HN 1.273 nan 8.290 nan 0.000 0.549 149 Y N 1.623 121.819 120.300 -0.174 0.000 2.295 149 Y HA 0.465 5.014 4.550 -0.001 0.000 0.331 149 Y C 1.720 177.595 175.900 -0.042 0.000 1.311 149 Y CA 0.111 58.191 58.100 -0.033 0.000 1.430 149 Y CB 0.407 38.923 38.460 0.093 0.000 1.339 149 Y HN 0.871 nan 8.280 nan 0.000 0.552 150 G N 0.967 109.885 108.800 0.197 0.000 2.690 150 G HA2 -0.068 3.892 3.960 -0.001 0.000 0.239 150 G HA3 -0.068 3.892 3.960 -0.001 0.000 0.239 150 G C 0.640 175.572 174.900 0.054 0.000 1.233 150 G CA -0.346 44.804 45.100 0.083 0.000 0.847 150 G HN 0.679 nan 8.290 nan 0.000 0.588 151 K N -0.395 119.998 120.400 -0.011 0.000 2.097 151 K HA 0.026 4.346 4.320 -0.001 0.000 0.206 151 K C 1.961 178.544 176.600 -0.028 0.000 1.049 151 K CA 0.861 57.133 56.287 -0.024 0.000 0.933 151 K CB -0.322 32.132 32.500 -0.076 0.000 0.717 151 K HN 0.389 nan 8.250 nan 0.000 0.442 152 L N 0.458 121.648 121.223 -0.054 0.000 2.912 152 L HA 0.231 4.571 4.340 -0.001 0.000 0.246 152 L C 0.093 176.967 176.870 0.008 0.000 1.371 152 L CA -0.413 54.414 54.840 -0.021 0.000 1.196 152 L CB -0.661 41.395 42.059 -0.005 0.000 1.596 152 L HN 0.131 nan 8.230 nan 0.000 0.429 153 A N 0.000 122.831 122.820 0.019 0.000 2.254 153 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 153 A CA 0.000 52.044 52.037 0.012 0.000 0.836 153 A CB 0.000 19.002 19.000 0.004 0.000 0.831 153 A HN 0.000 nan 8.150 nan 0.000 0.486