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 3k77_1_C DATA FIRST_RESID 2 DATA SEQUENCE PEIRLRHVVS CSSQDSTHCA ENLLKADTYR KWRAAKAGEK TISVVLQLEK DATA SEQUENCE EEQIHSVDIG NDGSAFVEVL VGSSAGGAGE QDYEVLLVTS SFMSPSESRS DATA SEQUENCE GSNPNRVRMF GPDKLVRAAA EKRWDRVKIV CSQPYSKDSP FGLSFVRFHS DATA SEQUENCE PP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.422 177.300 0.204 0.000 1.155 2 P CA 0.000 63.177 63.100 0.129 0.000 0.800 2 P CB 0.000 31.747 31.700 0.078 0.000 0.726 3 E N 2.058 122.383 120.200 0.208 0.000 2.415 3 E HA 0.134 4.484 4.350 0.000 0.000 0.263 3 E C -0.205 176.437 176.600 0.070 0.000 0.995 3 E CA -0.086 56.379 56.400 0.109 0.000 0.915 3 E CB 0.559 30.298 29.700 0.066 0.000 0.951 3 E HN 0.309 nan 8.360 nan 0.000 0.449 4 I N 5.263 125.870 120.570 0.063 0.000 2.529 4 I HA 0.075 4.245 4.170 0.000 0.000 0.284 4 I C 0.742 176.902 176.117 0.073 0.000 1.082 4 I CA -0.036 61.316 61.300 0.085 0.000 1.406 4 I CB 0.563 38.636 38.000 0.122 0.000 1.405 4 I HN 0.323 nan 8.210 nan 0.000 0.548 5 R N 7.017 127.549 120.500 0.054 0.000 2.349 5 R HA 0.554 4.894 4.340 0.000 0.000 0.299 5 R C -1.049 175.274 176.300 0.038 0.000 1.027 5 R CA -0.727 55.399 56.100 0.044 0.000 0.958 5 R CB 0.866 31.187 30.300 0.034 0.000 1.047 5 R HN 0.503 nan 8.270 nan 0.000 0.468 6 L N 3.102 124.348 121.223 0.039 0.000 2.296 6 L HA 0.411 4.752 4.340 0.000 0.000 0.286 6 L C 1.675 178.560 176.870 0.025 0.000 1.023 6 L CA -0.526 54.326 54.840 0.021 0.000 0.812 6 L CB 1.745 43.821 42.059 0.028 0.000 1.223 6 L HN 0.653 nan 8.230 nan 0.000 0.421 7 R N 2.297 122.817 120.500 0.032 0.000 2.052 7 R HA 0.059 4.399 4.340 0.000 0.000 0.224 7 R C 0.265 176.649 176.300 0.140 0.000 1.149 7 R CA 0.754 56.905 56.100 0.086 0.000 0.962 7 R CB 0.333 30.709 30.300 0.128 0.000 0.856 7 R HN 0.839 nan 8.270 nan 0.000 0.433 8 H N -2.260 116.795 119.070 -0.024 0.000 2.948 8 H HA 0.244 4.800 4.556 0.000 0.000 0.315 8 H C -1.540 173.756 175.328 -0.052 0.000 1.360 8 H CA -0.802 55.225 56.048 -0.034 0.000 1.125 8 H CB 1.056 30.801 29.762 -0.028 0.000 1.844 8 H HN -0.076 nan 8.280 nan 0.000 0.529 9 V N 2.444 122.266 119.914 -0.154 0.000 2.385 9 V HA 0.060 4.180 4.120 0.000 0.000 0.269 9 V C 1.381 177.328 176.094 -0.246 0.000 1.043 9 V CA -0.320 61.839 62.300 -0.236 0.000 0.906 9 V CB 0.863 32.596 31.823 -0.151 0.000 0.995 9 V HN 0.635 nan 8.190 nan 0.000 0.467 10 V N 3.634 123.344 119.914 -0.340 0.000 2.488 10 V HA 0.022 4.143 4.120 0.000 0.000 0.246 10 V C 0.957 177.012 176.094 -0.066 0.000 1.046 10 V CA 1.597 63.793 62.300 -0.174 0.000 1.053 10 V CB 0.147 31.879 31.823 -0.152 0.000 0.679 10 V HN 0.984 nan 8.190 nan 0.000 0.458 11 S N -2.247 113.385 115.700 -0.114 0.000 2.588 11 S HA 0.578 5.049 4.470 0.000 0.000 0.269 11 S C -1.342 173.171 174.600 -0.144 0.000 1.157 11 S CA -0.620 57.526 58.200 -0.090 0.000 0.824 11 S CB 1.940 65.100 63.200 -0.067 0.000 1.126 11 S HN 0.223 nan 8.310 nan 0.000 0.464 12 C N 2.109 121.345 119.300 -0.106 0.000 2.752 12 C HA 0.706 5.166 4.460 0.000 0.000 0.360 12 C C 1.527 176.509 174.990 -0.012 0.000 1.081 12 C CA 0.282 59.231 59.018 -0.114 0.000 1.272 12 C CB 0.777 28.426 27.740 -0.152 0.000 1.754 12 C HN 1.439 nan 8.230 nan 0.000 0.483 13 S N 2.993 118.716 115.700 0.039 0.000 2.428 13 S HA 0.146 4.617 4.470 0.000 0.000 0.230 13 S C 0.531 175.178 174.600 0.078 0.000 1.014 13 S CA 1.047 59.281 58.200 0.057 0.000 0.957 13 S CB -0.058 63.180 63.200 0.063 0.000 0.784 13 S HN 1.643 nan 8.310 nan 0.000 0.499 14 S N 0.231 116.019 115.700 0.148 0.000 2.579 14 S HA 0.469 4.940 4.470 0.000 0.000 0.290 14 S C -1.768 172.987 174.600 0.259 0.000 1.123 14 S CA -0.708 57.566 58.200 0.123 0.000 0.894 14 S CB 1.296 64.513 63.200 0.029 0.000 1.095 14 S HN 0.774 nan 8.310 nan 0.000 0.450 15 Q N 2.320 122.233 119.800 0.188 0.000 2.482 15 Q HA 0.589 4.929 4.340 0.000 0.000 0.286 15 Q C -1.777 174.300 176.000 0.128 0.000 1.007 15 Q CA -0.931 55.033 55.803 0.268 0.000 0.801 15 Q CB 1.306 30.228 28.738 0.307 0.000 1.455 15 Q HN 0.488 nan 8.270 nan 0.000 0.398 16 D N 0.069 120.550 120.400 0.134 0.000 2.348 16 D HA 0.228 4.869 4.640 0.000 0.000 0.249 16 D C 0.762 177.091 176.300 0.050 0.000 1.110 16 D CA 0.252 54.301 54.000 0.081 0.000 0.967 16 D CB 1.497 42.376 40.800 0.132 0.000 1.139 16 D HN 0.619 nan 8.370 nan 0.000 0.466 17 S N -0.218 115.483 115.700 0.002 0.000 2.406 17 S HA -0.139 4.331 4.470 0.000 0.000 0.228 17 S C 1.681 176.245 174.600 -0.060 0.000 1.020 17 S CA 1.460 59.648 58.200 -0.019 0.000 0.965 17 S CB -0.583 62.604 63.200 -0.023 0.000 0.798 17 S HN 0.660 nan 8.310 nan 0.000 0.488 18 T N -0.335 114.126 114.554 -0.155 0.000 2.925 18 T HA 0.073 4.423 4.350 0.000 0.000 0.245 18 T C 0.644 175.181 174.700 -0.271 0.000 1.025 18 T CA 0.336 62.269 62.100 -0.278 0.000 1.149 18 T CB -0.618 67.964 68.868 -0.476 0.000 0.866 18 T HN 0.491 nan 8.240 nan 0.000 0.437 19 H N 2.813 121.919 119.070 0.060 0.000 2.820 19 H HA 0.442 4.998 4.556 0.000 0.000 0.248 19 H C 0.596 176.028 175.328 0.173 0.000 1.714 19 H CA -0.957 55.146 56.048 0.092 0.000 1.334 19 H CB -1.170 28.617 29.762 0.042 0.000 1.693 19 H HN 0.538 nan 8.280 nan 0.000 0.548 20 C N -1.204 118.228 119.300 0.220 0.000 2.335 20 C HA 0.725 5.185 4.460 0.000 0.000 0.363 20 C C 2.120 177.216 174.990 0.176 0.000 1.198 20 C CA -0.349 58.797 59.018 0.213 0.000 2.279 20 C CB 0.951 28.741 27.740 0.084 0.000 2.334 20 C HN 0.663 nan 8.230 nan 0.000 0.559 21 A N -0.054 122.737 122.820 -0.048 0.000 1.908 21 A HA -0.185 4.135 4.320 0.000 0.000 0.218 21 A C 2.209 179.682 177.584 -0.186 0.000 1.181 21 A CA 2.200 53.988 52.037 -0.415 0.000 0.627 21 A CB -1.177 17.471 19.000 -0.587 0.000 0.818 21 A HN 1.070 nan 8.150 nan 0.000 0.445 22 E N 0.205 120.352 120.200 -0.089 0.000 2.172 22 E HA -0.335 4.015 4.350 0.000 0.000 0.213 22 E C 1.439 178.035 176.600 -0.005 0.000 1.051 22 E CA 1.882 58.260 56.400 -0.036 0.000 0.860 22 E CB -0.311 29.385 29.700 -0.006 0.000 0.755 22 E HN 0.582 nan 8.360 nan 0.000 0.462 23 N N 0.047 118.770 118.700 0.037 0.000 2.503 23 N HA -0.154 4.586 4.740 0.000 0.000 0.189 23 N C 1.468 177.028 175.510 0.082 0.000 1.048 23 N CA 0.887 53.982 53.050 0.075 0.000 0.905 23 N CB -0.126 38.445 38.487 0.139 0.000 0.951 23 N HN 0.370 nan 8.380 nan 0.000 0.446 24 L N -0.237 121.020 121.223 0.057 0.000 2.529 24 L HA 0.138 4.478 4.340 0.000 0.000 0.223 24 L C 1.787 178.695 176.870 0.063 0.000 1.113 24 L CA 0.031 54.919 54.840 0.079 0.000 0.861 24 L CB -0.064 42.021 42.059 0.044 0.000 1.012 24 L HN 0.073 nan 8.230 nan 0.000 0.461 25 L N -0.505 120.735 121.223 0.028 0.000 2.141 25 L HA -0.086 4.254 4.340 0.000 0.000 0.209 25 L C 0.934 177.826 176.870 0.036 0.000 1.094 25 L CA 1.322 56.179 54.840 0.028 0.000 0.763 25 L CB -0.203 41.862 42.059 0.011 0.000 0.908 25 L HN 0.137 nan 8.230 nan 0.000 0.437 26 K N -0.941 119.472 120.400 0.021 0.000 2.471 26 K HA 0.396 4.716 4.320 0.000 0.000 0.252 26 K C 0.342 176.928 176.600 -0.024 0.000 0.938 26 K CA -0.098 56.187 56.287 -0.004 0.000 0.796 26 K CB 2.199 34.679 32.500 -0.034 0.000 1.161 26 K HN -0.165 nan 8.250 nan 0.000 0.425 27 A N 2.555 125.355 122.820 -0.033 0.000 2.067 27 A HA -0.127 4.194 4.320 0.000 0.000 0.219 27 A C 1.270 178.696 177.584 -0.262 0.000 1.158 27 A CA 1.346 53.329 52.037 -0.091 0.000 0.661 27 A CB -0.140 18.780 19.000 -0.133 0.000 0.801 27 A HN 0.742 nan 8.150 nan 0.000 0.452 28 D N -0.107 120.133 120.400 -0.267 0.000 2.228 28 D HA -0.115 4.525 4.640 0.000 0.000 0.203 28 D C 1.736 177.524 176.300 -0.854 0.000 0.988 28 D CA 1.844 55.584 54.000 -0.433 0.000 0.864 28 D CB -0.280 40.374 40.800 -0.244 0.000 0.928 28 D HN 0.461 nan 8.370 nan 0.000 0.469 29 T N -0.728 113.502 114.554 -0.540 0.000 2.951 29 T HA -0.134 4.217 4.350 0.000 0.000 0.268 29 T C 0.634 175.094 174.700 -0.400 0.000 1.073 29 T CA 0.371 62.221 62.100 -0.417 0.000 1.134 29 T CB -0.215 68.575 68.868 -0.130 0.000 0.884 29 T HN 0.324 nan 8.240 nan 0.000 0.479 30 Y N 0.249 120.569 120.300 0.033 0.000 4.490 30 Y HA -0.239 4.311 4.550 0.000 0.000 0.233 30 Y C 0.649 176.604 175.900 0.091 0.000 1.101 30 Y CA -0.341 57.791 58.100 0.053 0.000 2.010 30 Y CB -2.218 36.261 38.460 0.031 0.000 1.622 30 Y HN 0.168 nan 8.280 nan 0.000 0.675 31 R N 1.043 121.640 120.500 0.162 0.000 2.540 31 R HA 0.587 4.927 4.340 0.000 0.000 0.287 31 R C -0.136 176.286 176.300 0.203 0.000 0.980 31 R CA -0.893 55.312 56.100 0.174 0.000 0.966 31 R CB 1.388 31.760 30.300 0.120 0.000 1.106 31 R HN 0.089 nan 8.270 nan 0.000 0.480 32 K N 1.019 121.563 120.400 0.241 0.000 2.166 32 K HA 0.283 4.603 4.320 0.000 0.000 0.245 32 K C -1.189 175.590 176.600 0.298 0.000 0.967 32 K CA -0.719 55.700 56.287 0.220 0.000 0.863 32 K CB 1.416 33.971 32.500 0.092 0.000 1.107 32 K HN 0.412 nan 8.250 nan 0.000 0.436 33 W N 2.889 124.220 121.300 0.051 0.000 2.475 33 W HA 0.384 5.044 4.660 0.001 0.000 0.317 33 W C -0.903 175.601 176.519 -0.026 0.000 1.046 33 W CA -0.588 56.774 57.345 0.029 0.000 1.215 33 W CB 0.836 30.296 29.460 -0.001 0.000 1.335 33 W HN 0.426 nan 8.180 nan 0.000 0.471 34 R N 3.833 124.133 120.500 -0.333 0.000 2.836 34 R HA 0.740 5.081 4.340 0.000 0.000 0.269 34 R C -0.530 175.456 176.300 -0.523 0.000 1.010 34 R CA -1.151 54.604 56.100 -0.575 0.000 0.930 34 R CB 1.935 32.061 30.300 -0.289 0.000 1.218 34 R HN 0.577 nan 8.270 nan 0.000 0.473 35 A N 0.698 123.149 122.820 -0.616 0.000 2.425 35 A HA 0.385 4.706 4.320 0.000 0.000 0.242 35 A C 1.131 178.609 177.584 -0.177 0.000 1.077 35 A CA 0.537 52.320 52.037 -0.423 0.000 0.781 35 A CB 0.480 19.124 19.000 -0.594 0.000 1.020 35 A HN 0.899 nan 8.150 nan 0.000 0.494 36 A N 0.900 123.672 122.820 -0.081 0.000 1.972 36 A HA 0.081 4.401 4.320 0.000 0.000 0.219 36 A C 1.058 178.621 177.584 -0.034 0.000 1.169 36 A CA 1.458 53.481 52.037 -0.024 0.000 0.635 36 A CB -0.134 18.866 19.000 -0.000 0.000 0.810 36 A HN 0.579 nan 8.150 nan 0.000 0.446 37 K N -1.955 118.409 120.400 -0.061 0.000 2.508 37 K HA 0.672 4.993 4.320 0.000 0.000 0.260 37 K C -0.639 175.935 176.600 -0.043 0.000 0.949 37 K CA -0.213 56.051 56.287 -0.037 0.000 0.834 37 K CB 1.649 34.139 32.500 -0.016 0.000 1.365 37 K HN 0.166 nan 8.250 nan 0.000 0.437 38 A N -0.149 122.666 122.820 -0.007 0.000 2.386 38 A HA 0.512 4.833 4.320 0.000 0.000 0.248 38 A C 1.046 178.657 177.584 0.044 0.000 1.082 38 A CA 1.029 53.082 52.037 0.027 0.000 0.789 38 A CB -0.359 18.658 19.000 0.028 0.000 1.025 38 A HN 1.055 nan 8.150 nan 0.000 0.490 39 G N 0.339 109.191 108.800 0.087 0.000 2.176 39 G HA2 -0.188 3.773 3.960 0.000 0.000 0.253 39 G HA3 -0.188 3.773 3.960 0.000 0.000 0.253 39 G C -0.028 174.923 174.900 0.086 0.000 0.979 39 G CA 0.367 45.511 45.100 0.073 0.000 0.641 39 G HN 0.854 nan 8.290 nan 0.000 0.530 40 E N 0.590 120.862 120.200 0.121 0.000 2.180 40 E HA 0.268 4.618 4.350 0.000 0.000 0.283 40 E C 1.113 177.858 176.600 0.241 0.000 1.061 40 E CA -0.368 56.105 56.400 0.121 0.000 0.861 40 E CB 0.888 30.611 29.700 0.039 0.000 1.056 40 E HN 0.305 nan 8.360 nan 0.000 0.407 41 K N 1.151 121.626 120.400 0.125 0.000 2.209 41 K HA -0.076 4.245 4.320 0.000 0.000 0.204 41 K C 0.864 177.537 176.600 0.122 0.000 1.048 41 K CA 0.908 57.235 56.287 0.066 0.000 0.940 41 K CB 0.252 32.749 32.500 -0.005 0.000 0.729 41 K HN 0.299 nan 8.250 nan 0.000 0.451 42 T N 0.105 114.776 114.554 0.195 0.000 2.982 42 T HA 0.502 4.853 4.350 0.000 0.000 0.321 42 T C -1.508 173.296 174.700 0.173 0.000 1.229 42 T CA -0.904 61.325 62.100 0.215 0.000 1.044 42 T CB 0.946 69.866 68.868 0.087 0.000 1.184 42 T HN 0.192 nan 8.240 nan 0.000 0.477 43 I N 0.270 120.942 120.570 0.169 0.000 3.074 43 I HA 0.949 5.119 4.170 0.000 0.000 0.310 43 I C -0.913 175.351 176.117 0.246 0.000 1.153 43 I CA -0.878 60.485 61.300 0.105 0.000 0.993 43 I CB 2.293 40.212 38.000 -0.134 0.000 1.237 43 I HN 0.601 nan 8.210 nan 0.000 0.443 44 S N 1.955 117.856 115.700 0.335 0.000 2.550 44 S HA 0.834 5.305 4.470 0.000 0.000 0.270 44 S C -1.287 173.321 174.600 0.013 0.000 1.145 44 S CA -0.406 57.925 58.200 0.217 0.000 0.852 44 S CB 1.982 65.206 63.200 0.040 0.000 1.119 44 S HN 1.184 nan 8.310 nan 0.000 0.465 45 V N 0.711 120.493 119.914 -0.221 0.000 2.888 45 V HA 0.857 4.978 4.120 0.000 0.000 0.309 45 V C -1.200 174.706 176.094 -0.313 0.000 1.114 45 V CA -0.758 61.289 62.300 -0.422 0.000 0.940 45 V CB 1.400 32.707 31.823 -0.861 0.000 1.021 45 V HN 0.593 nan 8.190 nan 0.000 0.426 46 V N 5.171 124.918 119.914 -0.278 0.000 2.384 46 V HA 0.545 4.665 4.120 0.000 0.000 0.287 46 V C -0.113 175.838 176.094 -0.238 0.000 1.020 46 V CA -0.393 61.763 62.300 -0.240 0.000 0.850 46 V CB 1.335 33.047 31.823 -0.186 0.000 0.987 46 V HN 0.806 nan 8.190 nan 0.000 0.436 47 L N 4.070 125.161 121.223 -0.219 0.000 2.317 47 L HA 0.605 4.946 4.340 0.000 0.000 0.281 47 L C -0.197 176.543 176.870 -0.217 0.000 1.024 47 L CA -0.676 54.027 54.840 -0.228 0.000 0.810 47 L CB 1.742 43.701 42.059 -0.168 0.000 1.240 47 L HN 0.579 nan 8.230 nan 0.000 0.427 48 Q N 3.161 122.792 119.800 -0.281 0.000 2.296 48 Q HA 0.462 4.802 4.340 0.000 0.000 0.257 48 Q C -1.049 174.895 176.000 -0.093 0.000 0.942 48 Q CA -0.212 55.475 55.803 -0.192 0.000 0.939 48 Q CB 1.103 29.675 28.738 -0.276 0.000 1.198 48 Q HN 0.479 nan 8.270 nan 0.000 0.429 49 L N 3.383 124.572 121.223 -0.057 0.000 2.436 49 L HA 0.199 4.539 4.340 0.000 0.000 0.265 49 L C 1.227 178.105 176.870 0.013 0.000 1.168 49 L CA -0.233 54.592 54.840 -0.025 0.000 0.815 49 L CB 0.451 42.495 42.059 -0.024 0.000 1.109 49 L HN 0.820 nan 8.230 nan 0.000 0.462 50 E N 0.751 120.964 120.200 0.022 0.000 2.106 50 E HA -0.134 4.216 4.350 0.000 0.000 0.192 50 E C -0.315 176.301 176.600 0.026 0.000 0.984 50 E CA 1.270 57.689 56.400 0.031 0.000 0.806 50 E CB 0.241 29.959 29.700 0.029 0.000 0.750 50 E HN 0.527 nan 8.360 nan 0.000 0.458 51 K N -0.204 120.209 120.400 0.022 0.000 2.480 51 K HA 0.373 4.693 4.320 0.000 0.000 0.258 51 K C -0.951 175.661 176.600 0.019 0.000 0.990 51 K CA -0.803 55.495 56.287 0.018 0.000 0.857 51 K CB 1.496 34.005 32.500 0.016 0.000 1.384 51 K HN -0.229 nan 8.250 nan 0.000 0.446 52 E N 1.221 121.428 120.200 0.011 0.000 2.376 52 E HA 0.031 4.381 4.350 0.000 0.000 0.266 52 E C -0.855 175.751 176.600 0.010 0.000 1.009 52 E CA 0.326 56.730 56.400 0.007 0.000 0.902 52 E CB 0.605 30.290 29.700 -0.024 0.000 0.972 52 E HN 0.418 nan 8.360 nan 0.000 0.439 53 E N 2.626 122.845 120.200 0.032 0.000 2.412 53 E HA 0.092 4.443 4.350 0.000 0.000 0.279 53 E C -1.291 175.360 176.600 0.084 0.000 0.984 53 E CA -0.772 55.657 56.400 0.049 0.000 0.788 53 E CB 1.874 31.614 29.700 0.066 0.000 1.277 53 E HN 0.416 nan 8.360 nan 0.000 0.455 54 Q N 1.998 121.852 119.800 0.090 0.000 2.274 54 Q HA 0.374 4.715 4.340 0.000 0.000 0.256 54 Q C -1.042 175.080 176.000 0.202 0.000 0.927 54 Q CA -0.349 55.537 55.803 0.138 0.000 0.939 54 Q CB 0.691 29.490 28.738 0.102 0.000 1.201 54 Q HN 0.432 nan 8.270 nan 0.000 0.426 55 I N 3.791 124.515 120.570 0.257 0.000 2.325 55 I HA 0.095 4.266 4.170 0.000 0.000 0.291 55 I C 0.429 176.721 176.117 0.292 0.000 1.019 55 I CA -0.289 61.180 61.300 0.281 0.000 1.302 55 I CB 0.979 39.144 38.000 0.275 0.000 1.401 55 I HN 0.834 nan 8.210 nan 0.000 0.485 56 H N 3.878 123.079 119.070 0.217 0.000 2.439 56 H HA 0.220 4.777 4.556 0.001 0.000 0.299 56 H C 0.611 176.062 175.328 0.204 0.000 1.033 56 H CA 0.629 56.788 56.048 0.185 0.000 1.348 56 H CB 0.705 30.564 29.762 0.162 0.000 1.449 56 H HN 0.567 nan 8.280 nan 0.000 0.544 57 S N -0.427 115.480 115.700 0.345 0.000 2.579 57 S HA 0.610 5.081 4.470 0.000 0.000 0.272 57 S C -1.997 172.830 174.600 0.377 0.000 1.141 57 S CA -0.521 57.865 58.200 0.310 0.000 0.843 57 S CB 1.537 64.935 63.200 0.330 0.000 1.122 57 S HN 0.019 nan 8.310 nan 0.000 0.468 58 V N 3.416 123.521 119.914 0.319 0.000 2.612 58 V HA 0.465 4.585 4.120 0.000 0.000 0.301 58 V C -1.554 174.694 176.094 0.257 0.000 1.059 58 V CA -0.835 61.581 62.300 0.193 0.000 0.886 58 V CB 1.935 33.869 31.823 0.184 0.000 1.007 58 V HN 0.921 nan 8.190 nan 0.000 0.426 59 D N 5.212 125.698 120.400 0.143 0.000 2.193 59 D HA 0.568 5.209 4.640 0.000 0.000 0.244 59 D C -0.471 175.857 176.300 0.048 0.000 1.064 59 D CA -0.208 53.908 54.000 0.193 0.000 0.845 59 D CB 2.488 43.488 40.800 0.333 0.000 1.148 59 D HN 0.252 nan 8.370 nan 0.000 0.464 60 I N 1.019 121.636 120.570 0.079 0.000 2.418 60 I HA 0.332 4.503 4.170 0.000 0.000 0.287 60 I C 0.574 176.487 176.117 -0.340 0.000 1.008 60 I CA -0.746 60.489 61.300 -0.107 0.000 1.104 60 I CB 1.833 39.959 38.000 0.209 0.000 1.264 60 I HN 0.291 nan 8.210 nan 0.000 0.438 61 G N 4.779 113.006 108.800 -0.954 0.000 2.428 61 G HA2 0.226 4.186 3.960 0.000 0.000 0.320 61 G HA3 0.226 4.186 3.960 0.000 0.000 0.320 61 G C -0.132 174.540 174.900 -0.379 0.000 1.098 61 G CA -0.318 44.273 45.100 -0.847 0.000 0.984 61 G HN 0.604 nan 8.290 nan 0.000 0.444 62 N N 1.022 119.618 118.700 -0.174 0.000 2.326 62 N HA 0.244 4.984 4.740 0.000 0.000 0.239 62 N C -0.446 175.007 175.510 -0.095 0.000 1.301 62 N CA -0.153 52.789 53.050 -0.180 0.000 0.909 62 N CB 1.304 39.764 38.487 -0.045 0.000 1.156 62 N HN 0.393 nan 8.380 nan 0.000 0.462 63 D N -0.690 119.654 120.400 -0.094 0.000 3.602 63 D HA 0.287 4.928 4.640 0.000 0.000 0.275 63 D C 0.125 176.400 176.300 -0.042 0.000 1.348 63 D CA 0.637 54.599 54.000 -0.064 0.000 0.768 63 D CB -0.673 40.076 40.800 -0.086 0.000 1.373 63 D HN 0.719 nan 8.370 nan 0.000 0.683 64 G N 0.117 108.905 108.800 -0.020 0.000 2.195 64 G HA2 -0.209 3.751 3.960 0.000 0.000 0.224 64 G HA3 -0.209 3.751 3.960 0.000 0.000 0.224 64 G C 0.453 175.332 174.900 -0.035 0.000 0.990 64 G CA 0.085 45.189 45.100 0.007 0.000 0.639 64 G HN 0.456 nan 8.290 nan 0.000 0.514 65 S N 0.215 115.883 115.700 -0.053 0.000 2.584 65 S HA 0.649 5.119 4.470 0.000 0.000 0.273 65 S C 1.420 175.911 174.600 -0.181 0.000 1.311 65 S CA 0.396 58.483 58.200 -0.187 0.000 1.034 65 S CB 1.732 64.876 63.200 -0.093 0.000 0.939 65 S HN 1.274 nan 8.310 nan 0.000 0.513 66 A N 1.624 124.292 122.820 -0.254 0.000 1.997 66 A HA 0.440 4.760 4.320 0.000 0.000 0.212 66 A C 0.010 177.302 177.584 -0.487 0.000 1.178 66 A CA 0.615 52.465 52.037 -0.312 0.000 0.698 66 A CB 0.010 18.850 19.000 -0.266 0.000 0.842 66 A HN 0.604 nan 8.150 nan 0.000 0.458 67 F N -1.573 118.395 119.950 0.031 0.000 2.576 67 F HA 0.614 5.142 4.527 0.000 0.000 0.313 67 F C -0.570 175.239 175.800 0.014 0.000 1.078 67 F CA -1.014 57.040 58.000 0.091 0.000 0.921 67 F CB 2.372 41.393 39.000 0.035 0.000 1.232 67 F HN -0.193 nan 8.300 nan 0.000 0.459 68 V N 1.457 121.526 119.914 0.258 0.000 2.686 68 V HA 0.492 4.612 4.120 0.000 0.000 0.306 68 V C -0.933 175.210 176.094 0.082 0.000 1.065 68 V CA -0.859 61.474 62.300 0.055 0.000 0.894 68 V CB 1.969 33.639 31.823 -0.255 0.000 1.004 68 V HN 0.796 nan 8.190 nan 0.000 0.424 69 E N 2.829 123.047 120.200 0.030 0.000 2.266 69 E HA 0.764 5.114 4.350 0.000 0.000 0.268 69 E C -1.991 174.594 176.600 -0.025 0.000 0.879 69 E CA -0.554 55.839 56.400 -0.011 0.000 0.762 69 E CB 2.527 32.216 29.700 -0.018 0.000 1.199 69 E HN 0.449 nan 8.360 nan 0.000 0.422 70 V N 4.998 124.884 119.914 -0.047 0.000 2.487 70 V HA 0.419 4.539 4.120 0.000 0.000 0.298 70 V C -0.766 175.284 176.094 -0.073 0.000 1.028 70 V CA -0.646 61.638 62.300 -0.027 0.000 0.860 70 V CB 1.300 33.150 31.823 0.045 0.000 0.991 70 V HN 0.577 nan 8.190 nan 0.000 0.427 71 L N 5.364 126.523 121.223 -0.107 0.000 2.323 71 L HA 0.851 5.191 4.340 0.000 0.000 0.265 71 L C -0.311 176.453 176.870 -0.176 0.000 1.012 71 L CA -0.737 54.021 54.840 -0.136 0.000 0.820 71 L CB 2.200 44.203 42.059 -0.093 0.000 1.334 71 L HN 0.549 nan 8.230 nan 0.000 0.427 72 V N -1.628 118.077 119.914 -0.349 0.000 2.680 72 V HA 1.085 5.205 4.120 0.000 0.000 0.309 72 V C -0.104 175.572 176.094 -0.696 0.000 1.052 72 V CA -0.301 61.618 62.300 -0.636 0.000 0.908 72 V CB 1.136 32.107 31.823 -1.421 0.000 1.001 72 V HN 0.853 nan 8.190 nan 0.000 0.431 73 G N 0.986 109.599 108.800 -0.312 0.000 2.721 73 G HA2 0.686 4.646 3.960 0.000 0.000 0.296 73 G HA3 0.686 4.646 3.960 0.000 0.000 0.296 73 G C -1.363 173.614 174.900 0.128 0.000 1.383 73 G CA -0.216 44.721 45.100 -0.271 0.000 0.788 73 G HN 1.103 nan 8.290 nan 0.000 0.500 74 S N -1.592 114.120 115.700 0.020 0.000 2.536 74 S HA 0.536 5.007 4.470 0.000 0.000 0.298 74 S C 1.302 175.890 174.600 -0.021 0.000 1.083 74 S CA 0.343 58.582 58.200 0.065 0.000 0.995 74 S CB 1.684 64.924 63.200 0.066 0.000 1.058 74 S HN 1.309 nan 8.310 nan 0.000 0.488 75 S N 2.787 118.492 115.700 0.009 0.000 2.496 75 S HA 0.267 4.737 4.470 0.000 0.000 0.224 75 S C 0.843 175.443 174.600 -0.001 0.000 0.996 75 S CA 0.217 58.421 58.200 0.008 0.000 0.927 75 S CB -0.373 62.843 63.200 0.028 0.000 0.774 75 S HN 1.006 nan 8.310 nan 0.000 0.524 76 A N 1.174 123.990 122.820 -0.007 0.000 2.450 76 A HA 0.570 4.890 4.320 0.000 0.000 0.255 76 A C 1.389 178.962 177.584 -0.019 0.000 1.096 76 A CA 0.022 52.051 52.037 -0.013 0.000 0.778 76 A CB -0.908 18.081 19.000 -0.019 0.000 1.031 76 A HN 1.475 nan 8.150 nan 0.000 0.494 77 G N 1.700 110.491 108.800 -0.015 0.000 2.221 77 G HA2 0.205 4.165 3.960 0.000 0.000 0.265 77 G HA3 0.205 4.165 3.960 0.000 0.000 0.265 77 G C 1.603 176.492 174.900 -0.017 0.000 1.041 77 G CA 0.841 45.932 45.100 -0.015 0.000 0.807 77 G HN 3.054 nan 8.290 nan 0.000 0.502 78 G N -1.199 107.593 108.800 -0.013 0.000 2.752 78 G HA2 0.411 4.371 3.960 0.000 0.000 0.234 78 G HA3 0.411 4.371 3.960 0.000 0.000 0.234 78 G C 0.123 175.000 174.900 -0.038 0.000 1.367 78 G CA 0.936 46.029 45.100 -0.011 0.000 0.879 78 G HN 2.465 nan 8.290 nan 0.000 0.563 79 A N -0.503 122.299 122.820 -0.031 0.000 2.476 79 A HA 0.888 5.208 4.320 0.000 0.000 0.280 79 A C 0.443 178.031 177.584 0.007 0.000 1.081 79 A CA 0.898 52.876 52.037 -0.099 0.000 0.753 79 A CB 1.011 19.923 19.000 -0.147 0.000 1.248 79 A HN 2.384 nan 8.150 nan 0.000 0.424 80 G N 0.056 108.848 108.800 -0.014 0.000 2.535 80 G HA2 0.485 4.445 3.960 0.000 0.000 0.303 80 G HA3 0.485 4.445 3.960 0.000 0.000 0.303 80 G C 0.427 175.411 174.900 0.140 0.000 1.237 80 G CA -0.301 44.833 45.100 0.056 0.000 0.986 80 G HN 0.581 nan 8.290 nan 0.000 0.494 81 E N -0.050 120.218 120.200 0.113 0.000 2.038 81 E HA -0.125 4.226 4.350 0.000 0.000 0.195 81 E C 2.137 178.806 176.600 0.114 0.000 1.000 81 E CA 0.973 57.445 56.400 0.119 0.000 0.803 81 E CB -0.056 29.679 29.700 0.058 0.000 0.750 81 E HN 0.438 nan 8.360 nan 0.000 0.448 82 Q N 0.660 120.498 119.800 0.062 0.000 2.387 82 Q HA -0.047 4.293 4.340 0.000 0.000 0.211 82 Q C 0.620 176.634 176.000 0.024 0.000 0.952 82 Q CA 0.432 56.259 55.803 0.040 0.000 0.957 82 Q CB 0.210 28.962 28.738 0.023 0.000 1.002 82 Q HN 0.213 nan 8.270 nan 0.000 0.502 83 D N -1.052 119.357 120.400 0.015 0.000 2.380 83 D HA -0.006 4.634 4.640 0.000 0.000 0.212 83 D C -0.407 175.769 176.300 -0.207 0.000 1.021 83 D CA 0.133 54.073 54.000 -0.100 0.000 0.884 83 D CB 0.447 41.139 40.800 -0.181 0.000 1.001 83 D HN 0.128 nan 8.370 nan 0.000 0.506 84 Y N 1.633 121.899 120.300 -0.057 0.000 2.359 84 Y HA 0.253 4.803 4.550 0.000 0.000 0.334 84 Y C 0.767 176.573 175.900 -0.156 0.000 1.058 84 Y CA -0.352 57.668 58.100 -0.133 0.000 1.244 84 Y CB 0.724 39.103 38.460 -0.135 0.000 1.187 84 Y HN -0.237 nan 8.280 nan 0.000 0.510 85 E N 1.630 121.729 120.200 -0.168 0.000 2.343 85 E HA 0.347 4.698 4.350 0.000 0.000 0.269 85 E C -1.133 175.365 176.600 -0.170 0.000 1.047 85 E CA -0.453 55.845 56.400 -0.170 0.000 0.874 85 E CB 0.852 30.379 29.700 -0.289 0.000 1.033 85 E HN 0.382 nan 8.360 nan 0.000 0.409 86 V N 5.670 125.525 119.914 -0.097 0.000 2.488 86 V HA 0.036 4.156 4.120 0.000 0.000 0.277 86 V C 0.756 176.789 176.094 -0.103 0.000 1.046 86 V CA 0.025 62.270 62.300 -0.091 0.000 0.986 86 V CB 1.088 32.879 31.823 -0.053 0.000 0.989 86 V HN 0.719 nan 8.190 nan 0.000 0.475 87 L N 5.442 126.594 121.223 -0.119 0.000 2.262 87 L HA 0.433 4.773 4.340 0.000 0.000 0.197 87 L C 0.570 177.413 176.870 -0.044 0.000 1.073 87 L CA 1.184 55.977 54.840 -0.078 0.000 0.800 87 L CB 0.294 42.294 42.059 -0.098 0.000 0.987 87 L HN 0.535 nan 8.230 nan 0.000 0.470 88 L N 0.526 121.706 121.223 -0.071 0.000 2.294 88 L HA 0.449 4.789 4.340 0.000 0.000 0.283 88 L C -0.369 176.432 176.870 -0.114 0.000 1.015 88 L CA -0.427 54.338 54.840 -0.125 0.000 0.831 88 L CB 1.127 43.041 42.059 -0.242 0.000 1.217 88 L HN -0.093 nan 8.230 nan 0.000 0.420 89 V N 5.008 124.873 119.914 -0.081 0.000 3.032 89 V HA 0.062 4.182 4.120 0.000 0.000 0.307 89 V C 0.684 176.753 176.094 -0.042 0.000 1.097 89 V CA 0.075 62.344 62.300 -0.051 0.000 1.191 89 V CB 0.955 32.764 31.823 -0.025 0.000 0.964 89 V HN 0.947 nan 8.190 nan 0.000 0.494 90 T N 5.848 120.389 114.554 -0.021 0.000 2.709 90 T HA 0.021 4.371 4.350 0.000 0.000 0.269 90 T C 0.078 174.852 174.700 0.125 0.000 1.008 90 T CA 0.510 62.628 62.100 0.030 0.000 1.194 90 T CB -0.275 68.559 68.868 -0.057 0.000 0.986 90 T HN 0.835 nan 8.240 nan 0.000 0.508 91 S N 2.807 118.636 115.700 0.216 0.000 2.503 91 S HA 0.480 4.950 4.470 0.000 0.000 0.301 91 S C 0.173 175.044 174.600 0.450 0.000 1.087 91 S CA -0.802 57.562 58.200 0.274 0.000 1.042 91 S CB 1.876 65.167 63.200 0.152 0.000 1.043 91 S HN 0.635 nan 8.310 nan 0.000 0.489 92 S N 0.756 116.621 115.700 0.274 0.000 2.565 92 S HA 0.529 5.000 4.470 0.000 0.000 0.274 92 S C -0.348 174.224 174.600 -0.045 0.000 1.309 92 S CA -0.401 57.868 58.200 0.115 0.000 1.043 92 S CB -0.023 63.191 63.200 0.024 0.000 0.939 92 S HN 0.647 nan 8.310 nan 0.000 0.504 93 F N 2.176 122.059 119.950 -0.112 0.000 2.831 93 F HA 0.486 5.014 4.527 0.000 0.000 0.334 93 F C 0.340 176.070 175.800 -0.116 0.000 1.071 93 F CA -0.253 57.705 58.000 -0.070 0.000 1.172 93 F CB 0.685 39.660 39.000 -0.042 0.000 1.054 93 F HN 0.369 nan 8.300 nan 0.000 0.572 94 M N 0.319 119.895 119.600 -0.041 0.000 2.365 94 M HA 0.277 4.758 4.480 0.000 0.000 0.288 94 M C -0.530 175.656 176.300 -0.191 0.000 1.152 94 M CA -0.532 54.712 55.300 -0.094 0.000 0.948 94 M CB 1.696 34.252 32.600 -0.072 0.000 1.729 94 M HN -0.011 nan 8.290 nan 0.000 0.487 95 S N 3.146 118.735 115.700 -0.185 0.000 2.645 95 S HA 0.563 5.033 4.470 0.000 0.000 0.266 95 S C -2.392 171.969 174.600 -0.398 0.000 1.258 95 S CA -0.948 57.088 58.200 -0.273 0.000 0.990 95 S CB 0.750 63.830 63.200 -0.200 0.000 0.967 95 S HN 0.535 nan 8.310 nan 0.000 0.556 96 P HA -0.046 nan 4.420 nan 0.000 0.215 96 P C 1.528 178.648 177.300 -0.299 0.000 1.153 96 P CA 1.483 64.099 63.100 -0.806 0.000 0.853 96 P CB -0.215 30.988 31.700 -0.828 0.000 0.788 97 S N -0.008 115.559 115.700 -0.223 0.000 2.356 97 S HA -0.187 4.283 4.470 0.000 0.000 0.223 97 S C 1.829 176.373 174.600 -0.094 0.000 1.032 97 S CA 1.355 59.480 58.200 -0.125 0.000 1.005 97 S CB -1.020 62.116 63.200 -0.106 0.000 0.867 97 S HN 0.336 nan 8.310 nan 0.000 0.449 98 E N 1.460 121.597 120.200 -0.105 0.000 2.047 98 E HA -0.070 4.280 4.350 0.000 0.000 0.191 98 E C 2.336 178.901 176.600 -0.058 0.000 0.987 98 E CA 1.269 57.624 56.400 -0.074 0.000 0.799 98 E CB -0.231 29.423 29.700 -0.077 0.000 0.752 98 E HN 0.359 nan 8.360 nan 0.000 0.449 99 S N 0.742 116.401 115.700 -0.067 0.000 2.370 99 S HA -0.172 4.298 4.470 0.000 0.000 0.226 99 S C 1.863 176.460 174.600 -0.005 0.000 1.033 99 S CA 1.070 59.257 58.200 -0.022 0.000 1.011 99 S CB -0.177 63.059 63.200 0.060 0.000 0.852 99 S HN 0.210 nan 8.310 nan 0.000 0.457 100 R N 0.987 121.481 120.500 -0.010 0.000 2.092 100 R HA -0.037 4.304 4.340 0.000 0.000 0.231 100 R C 2.549 178.843 176.300 -0.009 0.000 1.119 100 R CA 1.607 57.707 56.100 -0.001 0.000 0.970 100 R CB -0.283 30.013 30.300 -0.007 0.000 0.864 100 R HN 0.547 nan 8.270 nan 0.000 0.440 101 S N -1.553 114.135 115.700 -0.020 0.000 2.524 101 S HA 0.140 4.610 4.470 0.000 0.000 0.216 101 S C 1.302 175.893 174.600 -0.015 0.000 0.987 101 S CA 0.337 58.527 58.200 -0.018 0.000 0.909 101 S CB 1.013 64.199 63.200 -0.023 0.000 0.781 101 S HN 0.461 nan 8.310 nan 0.000 0.521 102 G N 1.146 109.935 108.800 -0.018 0.000 2.137 102 G HA2 -0.229 3.731 3.960 0.000 0.000 0.237 102 G HA3 -0.229 3.731 3.960 0.000 0.000 0.237 102 G C -0.039 174.851 174.900 -0.017 0.000 1.002 102 G CA 0.094 45.184 45.100 -0.016 0.000 0.702 102 G HN 0.658 nan 8.290 nan 0.000 0.515 103 S N 0.106 115.792 115.700 -0.023 0.000 2.545 103 S HA 0.493 4.963 4.470 0.000 0.000 0.275 103 S C 0.686 175.273 174.600 -0.021 0.000 1.299 103 S CA 0.104 58.290 58.200 -0.022 0.000 1.048 103 S CB 0.858 64.042 63.200 -0.027 0.000 0.938 103 S HN 0.698 nan 8.310 nan 0.000 0.496 104 N N 1.203 119.894 118.700 -0.013 0.000 2.696 104 N HA -0.114 4.626 4.740 0.000 0.000 0.256 104 N C -2.613 172.898 175.510 0.002 0.000 1.031 104 N CA 0.329 53.375 53.050 -0.006 0.000 0.730 104 N CB -0.853 37.626 38.487 -0.014 0.000 0.894 104 N HN 0.418 nan 8.380 nan 0.000 0.544 105 P HA 0.051 nan 4.420 nan 0.000 0.240 105 P C -0.101 177.209 177.300 0.016 0.000 1.190 105 P CA 0.868 63.969 63.100 0.002 0.000 0.781 105 P CB 0.347 32.042 31.700 -0.008 0.000 0.931 106 N N -0.886 117.831 118.700 0.028 0.000 2.214 106 N HA 0.091 4.831 4.740 0.000 0.000 0.214 106 N C 0.419 175.971 175.510 0.070 0.000 1.132 106 N CA -0.431 52.644 53.050 0.042 0.000 0.856 106 N CB 0.058 38.570 38.487 0.042 0.000 1.020 106 N HN -0.060 nan 8.380 nan 0.000 0.509 107 R N 1.953 122.503 120.500 0.085 0.000 2.504 107 R HA 0.022 4.363 4.340 0.000 0.000 0.291 107 R C -0.513 175.888 176.300 0.167 0.000 0.974 107 R CA 0.199 56.362 56.100 0.104 0.000 1.077 107 R CB 0.293 30.650 30.300 0.096 0.000 0.926 107 R HN -0.056 nan 8.270 nan 0.000 0.407 108 V N 5.539 125.522 119.914 0.115 0.000 2.435 108 V HA 0.548 4.668 4.120 0.000 0.000 0.290 108 V C -0.725 175.400 176.094 0.052 0.000 1.030 108 V CA -0.624 61.749 62.300 0.121 0.000 0.881 108 V CB 1.450 33.372 31.823 0.165 0.000 0.983 108 V HN 0.841 nan 8.190 nan 0.000 0.445 109 R N 6.051 126.587 120.500 0.061 0.000 2.575 109 R HA 0.525 4.865 4.340 0.000 0.000 0.293 109 R C -0.920 175.172 176.300 -0.347 0.000 0.983 109 R CA -0.720 55.230 56.100 -0.250 0.000 0.887 109 R CB 2.347 32.321 30.300 -0.542 0.000 1.184 109 R HN 0.793 nan 8.270 nan 0.000 0.445 110 M N 3.294 122.615 119.600 -0.465 0.000 2.300 110 M HA 0.448 4.929 4.480 0.000 0.000 0.348 110 M C -1.514 174.441 176.300 -0.575 0.000 1.151 110 M CA -0.421 54.696 55.300 -0.304 0.000 1.046 110 M CB 0.866 33.394 32.600 -0.119 0.000 1.647 110 M HN 0.516 nan 8.290 nan 0.000 0.451 111 F N 2.853 122.837 119.950 0.057 0.000 2.500 111 F HA 0.501 5.028 4.527 0.000 0.000 0.349 111 F C 0.689 176.511 175.800 0.037 0.000 1.127 111 F CA -0.706 57.319 58.000 0.043 0.000 0.998 111 F CB 1.211 40.247 39.000 0.060 0.000 1.237 111 F HN 0.619 nan 8.300 nan 0.000 0.439 112 G N 2.348 111.222 108.800 0.123 0.000 2.535 112 G HA2 0.344 4.304 3.960 0.000 0.000 0.282 112 G HA3 0.344 4.304 3.960 0.000 0.000 0.282 112 G C -1.879 173.012 174.900 -0.015 0.000 1.350 112 G CA -1.365 43.753 45.100 0.029 0.000 1.039 112 G HN 0.332 nan 8.290 nan 0.000 0.509 113 P HA -0.059 nan 4.420 nan 0.000 0.219 113 P C 1.248 178.529 177.300 -0.032 0.000 1.146 113 P CA 1.462 64.466 63.100 -0.160 0.000 0.808 113 P CB 0.112 31.643 31.700 -0.281 0.000 0.779 114 D N -0.280 120.115 120.400 -0.008 0.000 2.277 114 D HA -0.106 4.534 4.640 0.000 0.000 0.208 114 D C 1.222 177.551 176.300 0.049 0.000 0.962 114 D CA 0.883 54.896 54.000 0.021 0.000 0.865 114 D CB -0.406 40.406 40.800 0.019 0.000 0.939 114 D HN 0.224 nan 8.370 nan 0.000 0.510 115 K N 0.072 120.521 120.400 0.081 0.000 2.367 115 K HA 0.239 4.559 4.320 0.000 0.000 0.194 115 K C 0.753 177.419 176.600 0.110 0.000 1.027 115 K CA -0.100 56.266 56.287 0.131 0.000 1.075 115 K CB 0.955 33.602 32.500 0.245 0.000 0.845 115 K HN 0.160 nan 8.250 nan 0.000 0.529 116 L N 1.635 122.907 121.223 0.082 0.000 2.399 116 L HA 0.237 4.577 4.340 0.000 0.000 0.265 116 L C 0.468 177.364 176.870 0.043 0.000 1.089 116 L CA -1.119 53.753 54.840 0.053 0.000 0.802 116 L CB 1.065 43.164 42.059 0.067 0.000 1.180 116 L HN -0.166 nan 8.230 nan 0.000 0.454 117 V N 0.247 120.180 119.914 0.032 0.000 2.508 117 V HA 0.169 4.289 4.120 0.000 0.000 0.281 117 V C 1.055 177.184 176.094 0.058 0.000 1.041 117 V CA -0.072 62.250 62.300 0.036 0.000 1.016 117 V CB 0.740 32.577 31.823 0.023 0.000 0.984 117 V HN 0.765 nan 8.190 nan 0.000 0.478 118 R N 3.490 124.025 120.500 0.058 0.000 2.240 118 R HA 0.194 4.534 4.340 0.000 0.000 0.203 118 R C 2.256 178.607 176.300 0.085 0.000 1.011 118 R CA 1.177 57.318 56.100 0.068 0.000 1.007 118 R CB -0.165 30.167 30.300 0.053 0.000 0.911 118 R HN 0.974 nan 8.270 nan 0.000 0.468 119 A N 0.902 123.772 122.820 0.083 0.000 1.858 119 A HA -0.123 4.198 4.320 0.000 0.000 0.216 119 A C 2.273 179.956 177.584 0.166 0.000 1.190 119 A CA 1.771 53.867 52.037 0.099 0.000 0.617 119 A CB -0.680 18.370 19.000 0.082 0.000 0.827 119 A HN 0.377 nan 8.150 nan 0.000 0.443 120 A N -0.415 122.514 122.820 0.183 0.000 1.929 120 A HA 0.281 4.601 4.320 0.000 0.000 0.216 120 A C 2.405 180.222 177.584 0.388 0.000 1.176 120 A CA 1.732 53.953 52.037 0.306 0.000 0.628 120 A CB -0.899 18.157 19.000 0.094 0.000 0.816 120 A HN 1.088 nan 8.150 nan 0.000 0.444 121 A N -0.680 122.276 122.820 0.226 0.000 2.172 121 A HA -0.033 4.287 4.320 0.000 0.000 0.216 121 A C 1.818 179.520 177.584 0.198 0.000 1.154 121 A CA 1.805 53.971 52.037 0.214 0.000 0.701 121 A CB -0.328 18.749 19.000 0.129 0.000 0.789 121 A HN 0.502 nan 8.150 nan 0.000 0.465 122 E N 0.309 120.610 120.200 0.167 0.000 2.158 122 E HA -0.004 4.346 4.350 0.000 0.000 0.191 122 E C 0.660 177.292 176.600 0.054 0.000 0.982 122 E CA 0.878 57.338 56.400 0.099 0.000 0.823 122 E CB 0.017 29.760 29.700 0.072 0.000 0.766 122 E HN 0.661 nan 8.360 nan 0.000 0.468 123 K N -0.130 120.297 120.400 0.046 0.000 2.179 123 K HA 0.416 4.736 4.320 0.000 0.000 0.238 123 K C -0.153 176.210 176.600 -0.394 0.000 1.033 123 K CA -0.609 55.536 56.287 -0.236 0.000 0.926 123 K CB 0.878 33.089 32.500 -0.482 0.000 1.151 123 K HN -0.124 nan 8.250 nan 0.000 0.492 124 R N 0.281 120.400 120.500 -0.636 0.000 2.532 124 R HA 0.405 4.746 4.340 0.000 0.000 0.295 124 R C -1.018 174.814 176.300 -0.779 0.000 0.968 124 R CA -0.642 55.169 56.100 -0.481 0.000 0.916 124 R CB 0.944 31.100 30.300 -0.240 0.000 1.124 124 R HN 0.535 nan 8.270 nan 0.000 0.463 125 W N 0.325 121.610 121.300 -0.024 0.000 3.032 125 W HA 0.252 4.913 4.660 0.001 0.000 0.341 125 W C 0.119 176.606 176.519 -0.053 0.000 1.202 125 W CA -0.582 56.736 57.345 -0.044 0.000 1.132 125 W CB 0.981 30.410 29.460 -0.051 0.000 1.465 125 W HN 0.628 nan 8.180 nan 0.000 0.576 126 D N -0.988 119.529 120.400 0.195 0.000 2.525 126 D HA 0.167 4.808 4.640 0.000 0.000 0.231 126 D C 0.232 176.556 176.300 0.040 0.000 1.216 126 D CA -0.102 53.945 54.000 0.078 0.000 0.813 126 D CB 0.324 41.151 40.800 0.045 0.000 1.108 126 D HN 0.047 nan 8.370 nan 0.000 0.524 127 R N 0.275 120.817 120.500 0.069 0.000 2.750 127 R HA 0.731 5.071 4.340 0.000 0.000 0.281 127 R C -1.235 175.057 176.300 -0.013 0.000 0.972 127 R CA -0.883 55.238 56.100 0.035 0.000 0.912 127 R CB 2.853 33.217 30.300 0.108 0.000 1.187 127 R HN -0.106 nan 8.270 nan 0.000 0.464 128 V N 2.280 122.141 119.914 -0.089 0.000 2.612 128 V HA 0.310 4.431 4.120 0.000 0.000 0.301 128 V C -0.500 175.484 176.094 -0.185 0.000 1.059 128 V CA -0.860 61.318 62.300 -0.205 0.000 0.886 128 V CB 2.333 33.867 31.823 -0.483 0.000 1.007 128 V HN 0.575 nan 8.190 nan 0.000 0.426 129 K N 5.388 125.657 120.400 -0.219 0.000 2.265 129 K HA 0.709 5.029 4.320 0.000 0.000 0.267 129 K C -1.187 175.314 176.600 -0.165 0.000 0.994 129 K CA -0.519 55.579 56.287 -0.315 0.000 0.860 129 K CB 1.127 33.232 32.500 -0.657 0.000 1.099 129 K HN 0.643 nan 8.250 nan 0.000 0.448 130 I N 4.720 125.230 120.570 -0.101 0.000 2.362 130 I HA 0.249 4.420 4.170 0.000 0.000 0.289 130 I C -0.757 175.396 176.117 0.060 0.000 0.994 130 I CA -1.158 60.150 61.300 0.012 0.000 1.158 130 I CB 1.865 39.921 38.000 0.093 0.000 1.315 130 I HN 0.228 nan 8.210 nan 0.000 0.451 131 V N 5.506 125.452 119.914 0.052 0.000 2.417 131 V HA 0.371 4.491 4.120 0.000 0.000 0.291 131 V C -0.300 175.861 176.094 0.111 0.000 1.024 131 V CA -0.489 61.861 62.300 0.083 0.000 0.861 131 V CB 1.506 33.340 31.823 0.018 0.000 0.985 131 V HN 0.810 nan 8.190 nan 0.000 0.436 132 C N 3.462 122.862 119.300 0.167 0.000 2.382 132 C HA 0.799 5.259 4.460 0.000 0.000 0.327 132 C C 0.521 175.657 174.990 0.243 0.000 1.250 132 C CA -0.434 58.691 59.018 0.178 0.000 1.707 132 C CB 1.262 29.112 27.740 0.183 0.000 2.272 132 C HN 0.884 nan 8.230 nan 0.000 0.506 133 S N 1.433 117.189 115.700 0.093 0.000 2.542 133 S HA 0.681 5.152 4.470 0.000 0.000 0.293 133 S C -0.904 173.426 174.600 -0.450 0.000 1.089 133 S CA -0.401 57.765 58.200 -0.057 0.000 0.961 133 S CB 1.720 64.957 63.200 0.062 0.000 1.062 133 S HN 0.727 nan 8.310 nan 0.000 0.483 134 Q N 1.876 121.247 119.800 -0.715 0.000 3.412 134 Q HA 0.405 4.745 4.340 0.000 0.000 0.219 134 Q C -2.655 173.076 176.000 -0.450 0.000 0.913 134 Q CA -1.550 53.809 55.803 -0.739 0.000 0.722 134 Q CB 1.151 29.095 28.738 -1.324 0.000 1.385 134 Q HN 0.252 nan 8.270 nan 0.000 0.461 135 P HA 0.063 nan 4.420 nan 0.000 0.239 135 P C -0.026 177.034 177.300 -0.400 0.000 1.188 135 P CA 0.562 63.398 63.100 -0.439 0.000 0.794 135 P CB 0.214 31.574 31.700 -0.567 0.000 0.937 136 Y N -0.885 119.377 120.300 -0.064 0.000 2.500 136 Y HA 0.319 4.869 4.550 0.000 0.000 0.270 136 Y C 1.011 176.877 175.900 -0.057 0.000 1.134 136 Y CA -0.018 58.051 58.100 -0.052 0.000 1.293 136 Y CB 0.108 38.531 38.460 -0.062 0.000 1.063 136 Y HN -0.114 nan 8.280 nan 0.000 0.534 137 S N -0.281 115.432 115.700 0.021 0.000 2.603 137 S HA 0.426 4.897 4.470 0.000 0.000 0.274 137 S C -0.497 174.096 174.600 -0.012 0.000 1.168 137 S CA -0.833 57.373 58.200 0.010 0.000 0.963 137 S CB 1.039 64.246 63.200 0.011 0.000 1.078 137 S HN 0.226 nan 8.310 nan 0.000 0.477 138 K N 2.280 122.686 120.400 0.010 0.000 2.414 138 K HA 0.246 4.566 4.320 0.000 0.000 0.204 138 K C 0.074 176.694 176.600 0.033 0.000 1.026 138 K CA -0.229 56.074 56.287 0.026 0.000 1.108 138 K CB 0.385 32.897 32.500 0.020 0.000 0.855 138 K HN 0.493 nan 8.250 nan 0.000 0.517 139 D N 0.515 120.931 120.400 0.027 0.000 2.234 139 D HA -0.015 4.626 4.640 0.000 0.000 0.205 139 D C 0.117 176.434 176.300 0.029 0.000 0.962 139 D CA 0.841 54.855 54.000 0.024 0.000 0.855 139 D CB 0.382 41.191 40.800 0.016 0.000 0.951 139 D HN -0.053 nan 8.370 nan 0.000 0.500 140 S N -0.120 115.607 115.700 0.045 0.000 2.564 140 S HA 0.483 4.953 4.470 0.000 0.000 0.274 140 S C -2.694 171.954 174.600 0.080 0.000 1.124 140 S CA -1.213 57.014 58.200 0.044 0.000 0.869 140 S CB 2.617 65.834 63.200 0.029 0.000 1.105 140 S HN -0.189 nan 8.310 nan 0.000 0.472 141 P HA 0.427 nan 4.420 nan 0.000 0.269 141 P C -0.953 176.333 177.300 -0.023 0.000 1.209 141 P CA -0.154 62.913 63.100 -0.055 0.000 0.776 141 P CB 0.137 31.777 31.700 -0.101 0.000 0.876 142 F N -0.737 119.092 119.950 -0.201 0.000 2.664 142 F HA 0.916 5.443 4.527 0.000 0.000 0.317 142 F C 0.196 175.765 175.800 -0.384 0.000 1.108 142 F CA -0.560 57.297 58.000 -0.238 0.000 0.957 142 F CB 1.154 40.041 39.000 -0.187 0.000 1.365 142 F HN 0.589 nan 8.300 nan 0.000 0.475 143 G N 0.384 109.037 108.800 -0.245 0.000 2.498 143 G HA2 0.397 4.357 3.960 0.000 0.000 0.181 143 G HA3 0.397 4.357 3.960 0.000 0.000 0.181 143 G C -2.302 172.432 174.900 -0.277 0.000 1.169 143 G CA -0.801 43.962 45.100 -0.562 0.000 0.992 143 G HN 0.796 nan 8.290 nan 0.000 0.490 144 L N 0.371 121.467 121.223 -0.212 0.000 2.341 144 L HA 0.600 4.941 4.340 0.000 0.000 0.267 144 L C 1.402 178.273 176.870 0.001 0.000 1.009 144 L CA -0.580 54.217 54.840 -0.071 0.000 0.819 144 L CB 2.119 44.209 42.059 0.052 0.000 1.323 144 L HN 0.612 nan 8.230 nan 0.000 0.425 145 S N 1.028 116.719 115.700 -0.015 0.000 2.404 145 S HA 0.200 4.670 4.470 0.000 0.000 0.223 145 S C -0.089 174.673 174.600 0.269 0.000 1.040 145 S CA 0.448 58.721 58.200 0.121 0.000 0.957 145 S CB 0.251 63.548 63.200 0.162 0.000 0.826 145 S HN 0.468 nan 8.310 nan 0.000 0.491 146 F N -1.474 118.523 119.950 0.079 0.000 2.817 146 F HA 0.778 5.305 4.527 0.001 0.000 0.317 146 F C -1.346 174.474 175.800 0.033 0.000 1.168 146 F CA -1.221 56.819 58.000 0.066 0.000 0.911 146 F CB 1.512 40.547 39.000 0.060 0.000 1.337 146 F HN -0.196 nan 8.300 nan 0.000 0.464 147 V N 1.472 121.522 119.914 0.225 0.000 2.817 147 V HA 0.623 4.744 4.120 0.000 0.000 0.303 147 V C -1.530 174.550 176.094 -0.023 0.000 1.151 147 V CA -0.540 61.745 62.300 -0.026 0.000 0.929 147 V CB 2.296 34.053 31.823 -0.110 0.000 1.030 147 V HN 0.918 nan 8.190 nan 0.000 0.427 148 R N 5.040 125.427 120.500 -0.188 0.000 2.476 148 R HA 0.596 4.936 4.340 0.000 0.000 0.305 148 R C -1.732 174.212 176.300 -0.594 0.000 0.965 148 R CA -0.383 55.568 56.100 -0.248 0.000 0.867 148 R CB 1.991 32.279 30.300 -0.020 0.000 1.176 148 R HN 0.593 nan 8.270 nan 0.000 0.447 149 F N 2.314 122.158 119.950 -0.176 0.000 2.450 149 F HA 0.444 4.971 4.527 0.000 0.000 0.332 149 F C 0.731 176.329 175.800 -0.337 0.000 1.093 149 F CA -0.497 57.427 58.000 -0.127 0.000 1.003 149 F CB 1.309 40.304 39.000 -0.008 0.000 1.151 149 F HN 0.235 nan 8.300 nan 0.000 0.474 150 H N 0.033 119.283 119.070 0.300 0.000 2.679 150 H HA 0.384 4.940 4.556 0.000 0.000 0.360 150 H C -0.645 174.824 175.328 0.236 0.000 1.105 150 H CA -0.875 55.306 56.048 0.223 0.000 1.196 150 H CB 2.076 31.953 29.762 0.190 0.000 1.636 150 H HN 0.634 nan 8.280 nan 0.000 0.531 151 S N 2.414 118.276 115.700 0.271 0.000 2.652 151 S HA 0.370 4.840 4.470 0.000 0.000 0.270 151 S C -2.653 172.026 174.600 0.132 0.000 1.243 151 S CA -1.506 56.815 58.200 0.202 0.000 0.999 151 S CB 1.161 64.438 63.200 0.128 0.000 0.973 151 S HN 0.302 nan 8.310 nan 0.000 0.544 152 P HA 0.279 nan 4.420 nan 0.000 0.266 152 P C -2.236 174.984 177.300 -0.133 0.000 1.195 152 P CA -0.687 62.353 63.100 -0.100 0.000 0.768 152 P CB -0.524 31.207 31.700 0.052 0.000 0.838 153 P HA 0.000 nan 4.420 nan 0.000 0.216 153 P CA 0.000 63.020 63.100 -0.134 0.000 0.800 153 P CB 0.000 31.598 31.700 -0.169 0.000 0.726