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 1naz_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIY IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKQGVRVL TALGAILKKK GHHEAELKPL AQSHATKHKI DATA SEQUENCE PIKYLEFISE AIIHVLHSRH PGNFGADAQG AMNKALELFR KDIAAKYKEL DATA SEQUENCE GYQG 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.291 176.300 -0.016 0.000 1.140 0 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 0 M CB 0.000 32.581 32.600 -0.032 0.000 1.302 1 V N 5.578 125.482 119.914 -0.017 0.000 2.432 1 V HA 0.476 4.595 4.120 -0.001 0.000 0.275 1 V C -0.758 175.311 176.094 -0.042 0.000 1.043 1 V CA -0.367 61.934 62.300 0.000 0.000 0.925 1 V CB 1.300 33.129 31.823 0.011 0.000 0.985 1 V HN 0.786 nan 8.190 nan 0.000 0.466 2 L N 6.373 127.552 121.223 -0.073 0.000 2.417 2 L HA 0.416 4.756 4.340 -0.001 0.000 0.268 2 L C 0.854 177.657 176.870 -0.112 0.000 1.158 2 L CA 0.809 55.473 54.840 -0.293 0.000 0.819 2 L CB 1.579 43.039 42.059 -0.999 0.000 1.112 2 L HN 0.892 nan 8.230 nan 0.000 0.458 3 S N 0.474 116.094 115.700 -0.134 0.000 2.632 3 S HA 0.175 4.644 4.470 -0.001 0.000 0.267 3 S C 0.915 175.567 174.600 0.086 0.000 1.276 3 S CA -0.340 57.857 58.200 -0.004 0.000 0.998 3 S CB 1.059 64.245 63.200 -0.025 0.000 0.953 3 S HN 0.631 nan 8.310 nan 0.000 0.547 4 E N 1.632 121.931 120.200 0.165 0.000 2.110 4 E HA -0.026 4.323 4.350 -0.001 0.000 0.193 4 E C 2.009 178.701 176.600 0.153 0.000 0.988 4 E CA 1.890 58.427 56.400 0.228 0.000 0.804 4 E CB -1.169 28.618 29.700 0.145 0.000 0.745 4 E HN 0.849 nan 8.360 nan 0.000 0.458 5 G N 0.269 109.108 108.800 0.065 0.000 2.440 5 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.218 5 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.218 5 G C 1.448 176.349 174.900 0.003 0.000 1.154 5 G CA 0.911 46.027 45.100 0.027 0.000 0.767 5 G HN 0.380 nan 8.290 nan 0.000 0.552 6 E N -0.354 119.807 120.200 -0.065 0.000 2.051 6 E HA -0.147 4.202 4.350 -0.001 0.000 0.192 6 E C 2.220 178.738 176.600 -0.137 0.000 0.991 6 E CA 0.915 57.217 56.400 -0.163 0.000 0.799 6 E CB -0.229 29.288 29.700 -0.304 0.000 0.748 6 E HN 0.720 nan 8.360 nan 0.000 0.449 7 W N 1.223 122.529 121.300 0.011 0.000 2.363 7 W HA -0.186 4.473 4.660 -0.001 0.000 0.296 7 W C 2.552 179.092 176.519 0.034 0.000 1.212 7 W CA 0.299 57.654 57.345 0.017 0.000 1.260 7 W CB 0.017 29.483 29.460 0.011 0.000 1.131 7 W HN 0.068 nan 8.180 nan 0.000 0.530 8 Q N 0.255 120.201 119.800 0.243 0.000 2.124 8 Q HA -0.135 4.205 4.340 -0.001 0.000 0.202 8 Q C 2.203 178.296 176.000 0.156 0.000 0.977 8 Q CA 1.268 57.174 55.803 0.172 0.000 0.850 8 Q CB -0.924 27.874 28.738 0.099 0.000 0.901 8 Q HN 0.463 nan 8.270 nan 0.000 0.429 9 L N -0.344 120.942 121.223 0.105 0.000 2.083 9 L HA -0.155 4.185 4.340 -0.001 0.000 0.209 9 L C 2.410 179.391 176.870 0.186 0.000 1.083 9 L CA 0.685 55.590 54.840 0.107 0.000 0.752 9 L CB -0.557 41.519 42.059 0.029 0.000 0.899 9 L HN 0.018 nan 8.230 nan 0.000 0.433 10 V N 0.244 120.266 119.914 0.180 0.000 2.261 10 V HA -0.291 3.828 4.120 -0.001 0.000 0.246 10 V C 2.347 178.616 176.094 0.292 0.000 1.047 10 V CA 1.752 64.193 62.300 0.236 0.000 1.015 10 V CB -0.391 31.562 31.823 0.217 0.000 0.642 10 V HN 0.357 nan 8.190 nan 0.000 0.446 11 L N -0.993 120.396 121.223 0.277 0.000 2.201 11 L HA -0.148 4.191 4.340 -0.001 0.000 0.212 11 L C 2.486 179.510 176.870 0.256 0.000 1.105 11 L CA 1.381 56.377 54.840 0.260 0.000 0.775 11 L CB -0.699 41.482 42.059 0.203 0.000 0.913 11 L HN 0.406 nan 8.230 nan 0.000 0.440 12 H N -0.929 118.225 119.070 0.140 0.000 2.428 12 H HA -0.105 4.450 4.556 -0.001 0.000 0.296 12 H C 2.078 177.442 175.328 0.061 0.000 1.062 12 H CA 1.393 57.495 56.048 0.089 0.000 1.350 12 H CB 0.302 30.108 29.762 0.075 0.000 1.403 12 H HN 0.032 nan 8.280 nan 0.000 0.533 13 V N -0.349 119.670 119.914 0.176 0.000 2.788 13 V HA -0.123 3.996 4.120 -0.001 0.000 0.251 13 V C 1.899 177.935 176.094 -0.098 0.000 1.068 13 V CA 0.910 63.220 62.300 0.017 0.000 1.090 13 V CB -0.386 31.548 31.823 0.185 0.000 0.710 13 V HN 0.653 nan 8.190 nan 0.000 0.467 14 W N 0.376 121.613 121.300 -0.105 0.000 2.425 14 W HA -0.141 4.518 4.660 -0.001 0.000 0.277 14 W C 2.251 178.656 176.519 -0.190 0.000 1.231 14 W CA 1.305 58.564 57.345 -0.143 0.000 1.248 14 W CB -0.137 29.286 29.460 -0.061 0.000 1.117 14 W HN 0.422 nan 8.180 nan 0.000 0.568 15 A N 0.601 123.380 122.820 -0.069 0.000 1.972 15 A HA -0.212 4.108 4.320 -0.001 0.000 0.219 15 A C 1.957 179.367 177.584 -0.291 0.000 1.169 15 A CA 1.478 53.418 52.037 -0.162 0.000 0.635 15 A CB -0.474 18.421 19.000 -0.175 0.000 0.810 15 A HN 0.055 nan 8.150 nan 0.000 0.446 16 K N -0.324 119.830 120.400 -0.410 0.000 2.116 16 K HA 0.036 4.356 4.320 -0.001 0.000 0.203 16 K C 1.943 178.203 176.600 -0.567 0.000 1.052 16 K CA 1.085 57.089 56.287 -0.473 0.000 0.952 16 K CB -1.077 30.962 32.500 -0.769 0.000 0.729 16 K HN 0.329 nan 8.250 nan 0.000 0.446 17 V N 2.248 121.626 119.914 -0.895 0.000 2.324 17 V HA -0.241 3.879 4.120 -0.001 0.000 0.250 17 V C 1.924 177.505 176.094 -0.856 0.000 1.060 17 V CA 1.840 63.324 62.300 -1.360 0.000 1.042 17 V CB -0.522 30.329 31.823 -1.620 0.000 0.650 17 V HN 0.398 nan 8.190 nan 0.000 0.450 18 E N -0.089 119.759 120.200 -0.588 0.000 2.472 18 E HA -0.068 4.281 4.350 -0.001 0.000 0.200 18 E C 2.161 178.653 176.600 -0.180 0.000 1.046 18 E CA 0.734 56.947 56.400 -0.312 0.000 0.871 18 E CB -0.222 29.359 29.700 -0.198 0.000 0.806 18 E HN 0.645 nan 8.360 nan 0.000 0.533 19 A N 1.470 124.193 122.820 -0.162 0.000 1.969 19 A HA -0.146 4.174 4.320 -0.001 0.000 0.218 19 A C 1.074 178.647 177.584 -0.019 0.000 1.169 19 A CA 1.311 53.311 52.037 -0.060 0.000 0.635 19 A CB 0.260 19.251 19.000 -0.016 0.000 0.810 19 A HN 0.165 nan 8.150 nan 0.000 0.445 20 D N -1.952 118.449 120.400 0.001 0.000 2.752 20 D HA 0.156 4.796 4.640 -0.001 0.000 0.242 20 D C 0.349 176.707 176.300 0.097 0.000 1.295 20 D CA 0.031 54.065 54.000 0.058 0.000 0.846 20 D CB 0.258 41.109 40.800 0.084 0.000 1.454 20 D HN -0.094 nan 8.370 nan 0.000 0.535 21 V N 2.571 122.469 119.914 -0.026 0.000 2.407 21 V HA -0.125 3.994 4.120 -0.001 0.000 0.248 21 V C 2.169 178.273 176.094 0.018 0.000 1.055 21 V CA 2.681 64.944 62.300 -0.063 0.000 1.049 21 V CB -0.331 31.439 31.823 -0.088 0.000 0.662 21 V HN 0.561 nan 8.190 nan 0.000 0.455 22 A N 0.044 122.878 122.820 0.024 0.000 1.883 22 A HA -0.095 4.225 4.320 -0.001 0.000 0.217 22 A C 2.382 179.976 177.584 0.016 0.000 1.186 22 A CA 2.072 54.123 52.037 0.023 0.000 0.624 22 A CB -1.470 17.540 19.000 0.017 0.000 0.822 22 A HN 0.648 nan 8.150 nan 0.000 0.444 23 G N -1.475 107.331 108.800 0.011 0.000 2.418 23 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.217 23 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.217 23 G C 1.368 176.208 174.900 -0.099 0.000 1.158 23 G CA 1.283 46.350 45.100 -0.054 0.000 0.771 23 G HN 0.692 nan 8.290 nan 0.000 0.545 24 H N 0.171 119.180 119.070 -0.101 0.000 2.353 24 H HA 0.031 4.587 4.556 -0.001 0.000 0.300 24 H C 2.824 178.078 175.328 -0.123 0.000 1.090 24 H CA 1.363 57.334 56.048 -0.128 0.000 1.327 24 H CB -0.341 29.307 29.762 -0.190 0.000 1.383 24 H HN 0.350 nan 8.280 nan 0.000 0.508 25 G N 0.097 108.908 108.800 0.018 0.000 2.418 25 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.217 25 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.217 25 G C 1.454 176.341 174.900 -0.021 0.000 1.158 25 G CA 0.694 45.774 45.100 -0.033 0.000 0.771 25 G HN 0.409 nan 8.290 nan 0.000 0.545 26 Q N 0.092 119.888 119.800 -0.007 0.000 2.050 26 Q HA -0.107 4.232 4.340 -0.001 0.000 0.202 26 Q C 2.265 178.241 176.000 -0.040 0.000 0.980 26 Q CA 1.454 57.250 55.803 -0.011 0.000 0.840 26 Q CB -0.123 28.594 28.738 -0.034 0.000 0.898 26 Q HN 0.317 nan 8.270 nan 0.000 0.424 27 D N 0.537 120.893 120.400 -0.073 0.000 2.117 27 D HA -0.127 4.512 4.640 -0.001 0.000 0.197 27 D C 1.803 178.054 176.300 -0.083 0.000 0.987 27 D CA 0.978 54.928 54.000 -0.083 0.000 0.829 27 D CB -0.135 40.596 40.800 -0.115 0.000 0.961 27 D HN 0.230 nan 8.370 nan 0.000 0.460 28 I N -0.196 120.311 120.570 -0.104 0.000 2.252 28 I HA -0.289 3.880 4.170 -0.001 0.000 0.245 28 I C 2.075 178.049 176.117 -0.238 0.000 1.102 28 I CA 0.883 62.092 61.300 -0.152 0.000 1.385 28 I CB -0.167 37.729 38.000 -0.174 0.000 1.064 28 I HN -0.012 nan 8.210 nan 0.000 0.414 29 Y N 0.753 120.874 120.300 -0.299 0.000 2.181 29 Y HA -0.189 4.361 4.550 -0.001 0.000 0.288 29 Y C 2.389 177.933 175.900 -0.592 0.000 1.146 29 Y CA 1.291 59.027 58.100 -0.606 0.000 1.164 29 Y CB -0.506 37.623 38.460 -0.552 0.000 0.982 29 Y HN 0.075 nan 8.280 nan 0.000 0.515 30 I N -0.677 119.829 120.570 -0.106 0.000 2.226 30 I HA -0.331 3.839 4.170 -0.001 0.000 0.245 30 I C 2.571 178.643 176.117 -0.076 0.000 1.100 30 I CA 1.474 62.747 61.300 -0.045 0.000 1.374 30 I CB -0.253 37.729 38.000 -0.030 0.000 1.057 30 I HN 0.029 nan 8.210 nan 0.000 0.413 31 R N 1.262 121.695 120.500 -0.111 0.000 2.073 31 R HA -0.192 4.148 4.340 -0.001 0.000 0.234 31 R C 2.139 178.360 176.300 -0.132 0.000 1.134 31 R CA 1.631 57.653 56.100 -0.129 0.000 0.952 31 R CB -0.861 29.368 30.300 -0.118 0.000 0.850 31 R HN 0.266 nan 8.270 nan 0.000 0.433 32 L N -0.284 120.843 121.223 -0.160 0.000 2.012 32 L HA -0.074 4.266 4.340 -0.001 0.000 0.210 32 L C 1.801 178.668 176.870 -0.006 0.000 1.073 32 L CA 1.848 56.624 54.840 -0.105 0.000 0.748 32 L CB -0.703 41.221 42.059 -0.225 0.000 0.891 32 L HN 0.156 nan 8.230 nan 0.000 0.431 33 F N 0.207 120.167 119.950 0.018 0.000 2.293 33 F HA -0.077 4.450 4.527 -0.001 0.000 0.300 33 F C 2.510 178.266 175.800 -0.074 0.000 1.086 33 F CA 1.298 59.285 58.000 -0.023 0.000 1.375 33 F CB -1.044 37.926 39.000 -0.050 0.000 1.045 33 F HN 0.220 nan 8.300 nan 0.000 0.516 34 K N 0.010 120.446 120.400 0.059 0.000 2.031 34 K HA -0.091 4.229 4.320 -0.001 0.000 0.205 34 K C 2.149 178.664 176.600 -0.142 0.000 1.049 34 K CA 1.505 57.768 56.287 -0.041 0.000 0.939 34 K CB -0.137 32.323 32.500 -0.068 0.000 0.717 34 K HN 0.084 nan 8.250 nan 0.000 0.438 35 S N -0.090 115.471 115.700 -0.233 0.000 2.371 35 S HA -0.043 4.426 4.470 -0.001 0.000 0.224 35 S C 0.273 174.391 174.600 -0.803 0.000 1.029 35 S CA 0.628 58.527 58.200 -0.502 0.000 0.978 35 S CB -0.095 62.776 63.200 -0.550 0.000 0.833 35 S HN 0.396 nan 8.310 nan 0.000 0.466 36 H N -0.243 118.693 119.070 -0.224 0.000 2.448 36 H HA 0.265 4.821 4.556 -0.001 0.000 0.237 36 H C -2.369 172.896 175.328 -0.105 0.000 1.391 36 H CA -1.738 54.121 56.048 -0.315 0.000 1.477 36 H CB 0.811 30.142 29.762 -0.718 0.000 1.520 36 H HN 0.161 nan 8.280 nan 0.000 0.502 37 P HA -0.218 nan 4.420 nan 0.000 0.218 37 P C 1.784 179.119 177.300 0.058 0.000 1.146 37 P CA 1.222 64.348 63.100 0.042 0.000 0.813 37 P CB 0.413 32.114 31.700 0.001 0.000 0.778 38 E N -0.016 120.221 120.200 0.061 0.000 2.209 38 E HA -0.197 4.153 4.350 -0.001 0.000 0.196 38 E C 1.487 178.138 176.600 0.086 0.000 0.993 38 E CA 2.131 58.590 56.400 0.099 0.000 0.819 38 E CB -1.717 28.085 29.700 0.171 0.000 0.745 38 E HN 0.337 nan 8.360 nan 0.000 0.477 39 T N -0.158 114.396 114.554 0.001 0.000 2.833 39 T HA -0.130 4.219 4.350 -0.001 0.000 0.269 39 T C 1.991 176.936 174.700 0.408 0.000 1.054 39 T CA 1.051 63.201 62.100 0.083 0.000 1.135 39 T CB -0.416 68.553 68.868 0.168 0.000 0.869 39 T HN 0.140 nan 8.240 nan 0.000 0.466 40 L N 1.671 123.022 121.223 0.213 0.000 2.131 40 L HA 0.045 4.384 4.340 -0.001 0.000 0.210 40 L C 2.338 179.268 176.870 0.100 0.000 1.092 40 L CA 1.616 56.360 54.840 -0.160 0.000 0.759 40 L CB -0.776 40.911 42.059 -0.619 0.000 0.903 40 L HN 0.329 nan 8.230 nan 0.000 0.435 41 E N -0.798 119.475 120.200 0.123 0.000 2.265 41 E HA -0.185 4.164 4.350 -0.001 0.000 0.196 41 E C 1.643 178.330 176.600 0.146 0.000 0.996 41 E CA 0.564 57.037 56.400 0.122 0.000 0.832 41 E CB -0.031 29.742 29.700 0.121 0.000 0.756 41 E HN 0.382 nan 8.360 nan 0.000 0.491 42 K N 0.195 120.707 120.400 0.187 0.000 2.366 42 K HA 0.006 4.325 4.320 -0.001 0.000 0.198 42 K C -0.008 176.508 176.600 -0.139 0.000 1.044 42 K CA 0.417 56.724 56.287 0.034 0.000 0.973 42 K CB 0.067 32.577 32.500 0.017 0.000 0.767 42 K HN 0.074 nan 8.250 nan 0.000 0.475 43 F N 1.816 121.808 119.950 0.071 0.000 2.335 43 F HA 0.113 4.640 4.527 -0.001 0.000 0.365 43 F C 1.153 176.916 175.800 -0.061 0.000 1.122 43 F CA -0.637 57.380 58.000 0.029 0.000 1.151 43 F CB 0.898 40.010 39.000 0.186 0.000 1.282 43 F HN -0.140 nan 8.300 nan 0.000 0.513 44 D N 1.583 121.991 120.400 0.014 0.000 2.149 44 D HA -0.148 4.491 4.640 -0.001 0.000 0.198 44 D C 2.044 178.297 176.300 -0.079 0.000 0.990 44 D CA 1.428 55.413 54.000 -0.025 0.000 0.839 44 D CB 0.052 40.825 40.800 -0.045 0.000 0.948 44 D HN 0.503 nan 8.370 nan 0.000 0.460 45 R N -0.824 119.519 120.500 -0.261 0.000 2.236 45 R HA 0.057 4.397 4.340 -0.001 0.000 0.208 45 R C 1.264 177.366 176.300 -0.330 0.000 1.036 45 R CA 0.500 56.343 56.100 -0.428 0.000 1.001 45 R CB 0.051 29.885 30.300 -0.777 0.000 0.896 45 R HN 0.291 nan 8.270 nan 0.000 0.464 46 F N 0.251 120.275 119.950 0.124 0.000 2.706 46 F HA 0.173 4.700 4.527 -0.001 0.000 0.313 46 F C 1.656 177.330 175.800 -0.211 0.000 1.096 46 F CA -0.569 57.381 58.000 -0.082 0.000 1.219 46 F CB 0.383 39.209 39.000 -0.290 0.000 1.051 46 F HN -0.137 nan 8.300 nan 0.000 0.568 47 K N 1.086 121.540 120.400 0.090 0.000 2.442 47 K HA -0.175 4.145 4.320 -0.001 0.000 0.198 47 K C 1.540 178.129 176.600 -0.018 0.000 1.042 47 K CA 1.646 57.932 56.287 -0.001 0.000 0.958 47 K CB -0.720 31.813 32.500 0.054 0.000 0.766 47 K HN 0.449 nan 8.250 nan 0.000 0.474 48 H N 1.100 120.154 119.070 -0.027 0.000 2.529 48 H HA 0.120 4.675 4.556 -0.001 0.000 0.277 48 H C 0.497 175.805 175.328 -0.032 0.000 0.999 48 H CA -0.214 55.819 56.048 -0.025 0.000 1.256 48 H CB -0.561 29.192 29.762 -0.014 0.000 1.402 48 H HN 0.084 nan 8.280 nan 0.000 0.566 49 L N 2.102 122.945 121.223 -0.634 0.000 2.559 49 L HA -0.009 4.330 4.340 -0.001 0.000 0.274 49 L C 1.260 178.004 176.870 -0.210 0.000 1.205 49 L CA 0.289 54.874 54.840 -0.425 0.000 0.907 49 L CB 0.709 42.524 42.059 -0.406 0.000 1.153 49 L HN 0.169 nan 8.230 nan 0.000 0.490 50 K N 0.899 121.225 120.400 -0.122 0.000 2.335 50 K HA 0.096 4.415 4.320 -0.001 0.000 0.195 50 K C 0.528 177.092 176.600 -0.061 0.000 1.058 50 K CA 0.536 56.779 56.287 -0.073 0.000 0.988 50 K CB 0.545 33.024 32.500 -0.036 0.000 0.880 50 K HN 0.824 nan 8.250 nan 0.000 0.513 51 T N -2.682 111.836 114.554 -0.059 0.000 2.865 51 T HA 0.267 4.616 4.350 -0.001 0.000 0.294 51 T C 0.612 175.289 174.700 -0.039 0.000 1.119 51 T CA -0.877 61.199 62.100 -0.041 0.000 1.007 51 T CB 2.003 70.853 68.868 -0.030 0.000 1.225 51 T HN -0.080 nan 8.240 nan 0.000 0.515 52 E N 0.260 120.444 120.200 -0.027 0.000 2.110 52 E HA -0.082 4.267 4.350 -0.001 0.000 0.193 52 E C 2.372 178.954 176.600 -0.029 0.000 0.988 52 E CA 1.122 57.508 56.400 -0.023 0.000 0.804 52 E CB -0.332 29.355 29.700 -0.021 0.000 0.745 52 E HN 0.739 nan 8.360 nan 0.000 0.458 53 A N 1.687 124.490 122.820 -0.028 0.000 1.908 53 A HA -0.260 4.059 4.320 -0.001 0.000 0.218 53 A C 1.949 179.516 177.584 -0.029 0.000 1.181 53 A CA 1.578 53.599 52.037 -0.026 0.000 0.627 53 A CB -0.424 18.563 19.000 -0.021 0.000 0.818 53 A HN 0.175 nan 8.150 nan 0.000 0.445 54 E N -0.782 119.397 120.200 -0.036 0.000 2.106 54 E HA -0.166 4.184 4.350 -0.001 0.000 0.192 54 E C 2.096 178.660 176.600 -0.061 0.000 0.984 54 E CA 1.370 57.745 56.400 -0.042 0.000 0.806 54 E CB -0.263 29.404 29.700 -0.055 0.000 0.750 54 E HN 0.680 nan 8.360 nan 0.000 0.458 55 M N 0.550 120.107 119.600 -0.071 0.000 2.117 55 M HA -0.172 4.308 4.480 -0.001 0.000 0.262 55 M C 2.322 178.578 176.300 -0.073 0.000 1.065 55 M CA 1.258 56.507 55.300 -0.086 0.000 1.114 55 M CB -0.111 32.465 32.600 -0.040 0.000 1.361 55 M HN -0.137 nan 8.290 nan 0.000 0.408 56 K N 0.895 121.266 120.400 -0.049 0.000 2.147 56 K HA -0.032 4.288 4.320 -0.001 0.000 0.205 56 K C 1.628 178.207 176.600 -0.036 0.000 1.049 56 K CA 1.637 57.898 56.287 -0.043 0.000 0.936 56 K CB -0.288 32.191 32.500 -0.036 0.000 0.722 56 K HN 0.276 nan 8.250 nan 0.000 0.446 57 A N -0.253 122.550 122.820 -0.029 0.000 2.208 57 A HA 0.089 4.408 4.320 -0.001 0.000 0.209 57 A C 0.868 178.448 177.584 -0.007 0.000 1.161 57 A CA 0.432 52.460 52.037 -0.015 0.000 0.782 57 A CB -0.271 18.725 19.000 -0.007 0.000 0.816 57 A HN 0.248 nan 8.150 nan 0.000 0.477 58 S N 0.154 115.841 115.700 -0.022 0.000 2.430 58 S HA 0.192 4.661 4.470 -0.001 0.000 0.282 58 S C 0.983 175.582 174.600 -0.002 0.000 1.186 58 S CA -0.083 58.116 58.200 -0.003 0.000 1.060 58 S CB 0.671 63.847 63.200 -0.040 0.000 0.966 58 S HN 0.467 nan 8.310 nan 0.000 0.501 59 E N 4.029 124.250 120.200 0.035 0.000 2.106 59 E HA -0.119 4.231 4.350 -0.001 0.000 0.192 59 E C 1.007 177.646 176.600 0.064 0.000 0.984 59 E CA 1.796 58.220 56.400 0.040 0.000 0.806 59 E CB -0.047 29.681 29.700 0.046 0.000 0.750 59 E HN 0.749 nan 8.360 nan 0.000 0.458 60 D N -0.182 120.292 120.400 0.123 0.000 2.144 60 D HA -0.137 4.502 4.640 -0.001 0.000 0.200 60 D C 1.856 178.244 176.300 0.147 0.000 0.978 60 D CA 0.679 54.815 54.000 0.227 0.000 0.833 60 D CB -0.251 40.767 40.800 0.363 0.000 0.961 60 D HN 0.213 nan 8.370 nan 0.000 0.470 61 L N 1.222 122.353 121.223 -0.152 0.000 2.093 61 L HA -0.096 4.243 4.340 -0.001 0.000 0.208 61 L C 2.054 178.779 176.870 -0.242 0.000 1.085 61 L CA 1.655 56.108 54.840 -0.646 0.000 0.755 61 L CB -0.391 41.205 42.059 -0.771 0.000 0.904 61 L HN -0.144 nan 8.230 nan 0.000 0.435 62 K N -0.339 120.006 120.400 -0.092 0.000 2.032 62 K HA -0.241 4.079 4.320 -0.001 0.000 0.209 62 K C 2.151 178.775 176.600 0.040 0.000 1.048 62 K CA 1.790 58.071 56.287 -0.011 0.000 0.927 62 K CB -0.071 32.428 32.500 -0.002 0.000 0.712 62 K HN 0.311 nan 8.250 nan 0.000 0.441 63 K N 0.182 120.617 120.400 0.059 0.000 2.097 63 K HA -0.154 4.165 4.320 -0.001 0.000 0.206 63 K C 2.370 179.053 176.600 0.138 0.000 1.049 63 K CA 1.183 57.528 56.287 0.096 0.000 0.933 63 K CB -0.027 32.539 32.500 0.111 0.000 0.717 63 K HN 0.172 nan 8.250 nan 0.000 0.442 64 Q N 0.097 119.994 119.800 0.161 0.000 2.119 64 Q HA -0.093 4.247 4.340 -0.001 0.000 0.201 64 Q C 2.175 178.358 176.000 0.306 0.000 0.972 64 Q CA 1.677 57.633 55.803 0.255 0.000 0.847 64 Q CB -0.321 28.577 28.738 0.266 0.000 0.903 64 Q HN 0.453 nan 8.270 nan 0.000 0.433 65 G N -0.125 108.845 108.800 0.283 0.000 2.440 65 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.218 65 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.218 65 G C 1.575 176.541 174.900 0.110 0.000 1.154 65 G CA 1.020 46.251 45.100 0.218 0.000 0.767 65 G HN 0.297 nan 8.290 nan 0.000 0.552 66 V N 0.812 120.788 119.914 0.105 0.000 2.343 66 V HA -0.143 3.976 4.120 -0.001 0.000 0.247 66 V C 3.007 179.163 176.094 0.104 0.000 1.051 66 V CA 1.651 64.000 62.300 0.083 0.000 1.036 66 V CB -0.394 31.472 31.823 0.072 0.000 0.654 66 V HN 0.235 nan 8.190 nan 0.000 0.451 67 R N -0.106 120.474 120.500 0.135 0.000 2.073 67 R HA -0.103 4.236 4.340 -0.001 0.000 0.234 67 R C 2.263 178.650 176.300 0.144 0.000 1.134 67 R CA 1.317 57.505 56.100 0.146 0.000 0.952 67 R CB -1.105 29.305 30.300 0.182 0.000 0.850 67 R HN 0.456 nan 8.270 nan 0.000 0.433 68 V N 1.786 121.793 119.914 0.156 0.000 2.261 68 V HA -0.221 3.899 4.120 -0.001 0.000 0.246 68 V C 2.528 178.674 176.094 0.087 0.000 1.047 68 V CA 1.681 64.051 62.300 0.117 0.000 1.015 68 V CB -0.503 31.360 31.823 0.067 0.000 0.642 68 V HN 0.214 nan 8.190 nan 0.000 0.446 69 L N -0.495 120.791 121.223 0.105 0.000 2.156 69 L HA -0.121 4.219 4.340 -0.001 0.000 0.208 69 L C 2.555 179.580 176.870 0.259 0.000 1.095 69 L CA 1.608 56.576 54.840 0.214 0.000 0.770 69 L CB -0.926 41.212 42.059 0.132 0.000 0.914 69 L HN 0.371 nan 8.230 nan 0.000 0.439 70 T N -0.032 114.617 114.554 0.159 0.000 2.812 70 T HA -0.077 4.273 4.350 -0.001 0.000 0.264 70 T C 2.072 176.827 174.700 0.091 0.000 1.042 70 T CA 1.175 63.361 62.100 0.143 0.000 1.140 70 T CB -0.103 68.826 68.868 0.102 0.000 0.870 70 T HN 0.415 nan 8.240 nan 0.000 0.445 71 A N 1.396 124.256 122.820 0.065 0.000 1.902 71 A HA -0.001 4.319 4.320 -0.001 0.000 0.217 71 A C 2.226 179.769 177.584 -0.067 0.000 1.181 71 A CA 1.224 53.272 52.037 0.019 0.000 0.623 71 A CB -0.793 18.232 19.000 0.041 0.000 0.818 71 A HN 0.397 nan 8.150 nan 0.000 0.443 72 L N 0.134 121.291 121.223 -0.109 0.000 2.056 72 L HA 0.020 4.360 4.340 -0.001 0.000 0.207 72 L C 2.377 178.994 176.870 -0.421 0.000 1.078 72 L CA 2.227 56.878 54.840 -0.315 0.000 0.749 72 L CB -1.079 40.783 42.059 -0.329 0.000 0.901 72 L HN 0.297 nan 8.230 nan 0.000 0.433 73 G N -0.991 107.648 108.800 -0.270 0.000 2.440 73 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.218 73 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.218 73 G C 1.600 176.349 174.900 -0.251 0.000 1.154 73 G CA 0.816 45.668 45.100 -0.413 0.000 0.767 73 G HN 0.626 nan 8.290 nan 0.000 0.552 74 A N 0.601 123.355 122.820 -0.109 0.000 1.933 74 A HA 0.077 4.397 4.320 -0.001 0.000 0.218 74 A C 2.396 179.918 177.584 -0.102 0.000 1.175 74 A CA 1.216 53.209 52.037 -0.074 0.000 0.628 74 A CB -0.321 18.666 19.000 -0.022 0.000 0.814 74 A HN 0.379 nan 8.150 nan 0.000 0.444 75 I N -0.282 120.211 120.570 -0.130 0.000 2.179 75 I HA -0.267 3.902 4.170 -0.001 0.000 0.242 75 I C 2.357 178.409 176.117 -0.108 0.000 1.088 75 I CA 1.192 62.441 61.300 -0.086 0.000 1.357 75 I CB -0.313 37.599 38.000 -0.148 0.000 1.051 75 I HN 0.293 nan 8.210 nan 0.000 0.409 76 L N 0.331 121.410 121.223 -0.239 0.000 2.083 76 L HA -0.225 4.115 4.340 -0.001 0.000 0.209 76 L C 2.380 179.097 176.870 -0.255 0.000 1.083 76 L CA 1.488 56.205 54.840 -0.204 0.000 0.752 76 L CB -0.602 41.221 42.059 -0.393 0.000 0.899 76 L HN 0.183 nan 8.230 nan 0.000 0.433 77 K N -0.272 119.991 120.400 -0.228 0.000 2.362 77 K HA -0.105 4.214 4.320 -0.001 0.000 0.200 77 K C 1.807 178.267 176.600 -0.233 0.000 1.046 77 K CA 0.577 56.752 56.287 -0.187 0.000 0.952 77 K CB 0.067 32.502 32.500 -0.108 0.000 0.753 77 K HN 0.086 nan 8.250 nan 0.000 0.466 78 K N 1.021 121.281 120.400 -0.232 0.000 2.432 78 K HA 0.001 4.320 4.320 -0.001 0.000 0.196 78 K C -0.094 176.257 176.600 -0.416 0.000 1.038 78 K CA 0.396 56.553 56.287 -0.217 0.000 0.986 78 K CB 0.091 32.541 32.500 -0.083 0.000 0.782 78 K HN 0.105 nan 8.250 nan 0.000 0.485 79 K N 0.146 120.021 120.400 -0.876 0.000 3.278 79 K HA -0.257 4.063 4.320 -0.001 0.000 0.270 79 K C 0.672 176.638 176.600 -1.056 0.000 0.955 79 K CA 0.315 55.459 56.287 -1.905 0.000 0.723 79 K CB -1.963 29.597 32.500 -1.566 0.000 1.382 79 K HN 0.510 nan 8.250 nan 0.000 0.461 80 G N 0.001 108.405 108.800 -0.659 0.000 2.241 80 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.244 80 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.244 80 G C 0.019 174.404 174.900 -0.857 0.000 0.998 80 G CA 0.278 45.056 45.100 -0.536 0.000 0.621 80 G HN 0.622 nan 8.290 nan 0.000 0.519 81 H N 1.490 120.291 119.070 -0.447 0.000 2.638 81 H HA 0.210 4.766 4.556 0.000 0.000 0.232 81 H C 1.172 176.391 175.328 -0.182 0.000 1.756 81 H CA 0.665 56.541 56.048 -0.287 0.000 1.234 81 H CB -0.690 28.956 29.762 -0.193 0.000 1.616 81 H HN 0.846 nan 8.280 nan 0.000 0.510 82 H N -0.875 118.200 119.070 0.009 0.000 2.488 82 H HA 0.171 4.726 4.556 -0.001 0.000 0.294 82 H C 0.368 175.710 175.328 0.024 0.000 1.088 82 H CA -0.228 55.827 56.048 0.011 0.000 1.086 82 H CB 0.461 30.230 29.762 0.011 0.000 1.569 82 H HN 0.196 nan 8.280 nan 0.000 0.548 83 E N 2.103 122.421 120.200 0.197 0.000 2.058 83 E HA -0.165 4.185 4.350 -0.001 0.000 0.194 83 E C 2.463 179.125 176.600 0.104 0.000 0.997 83 E CA 1.806 58.295 56.400 0.147 0.000 0.801 83 E CB -0.074 29.677 29.700 0.085 0.000 0.746 83 E HN 0.620 nan 8.360 nan 0.000 0.450 84 A N 0.825 123.696 122.820 0.084 0.000 1.902 84 A HA -0.211 4.109 4.320 -0.001 0.000 0.217 84 A C 1.942 179.564 177.584 0.063 0.000 1.181 84 A CA 1.666 53.739 52.037 0.061 0.000 0.623 84 A CB -0.434 18.593 19.000 0.046 0.000 0.818 84 A HN 0.124 nan 8.150 nan 0.000 0.443 85 E N 0.183 120.428 120.200 0.075 0.000 2.150 85 E HA -0.043 4.307 4.350 -0.001 0.000 0.193 85 E C 1.807 178.441 176.600 0.057 0.000 0.985 85 E CA 0.749 57.187 56.400 0.062 0.000 0.814 85 E CB -0.273 29.463 29.700 0.060 0.000 0.752 85 E HN 0.619 nan 8.360 nan 0.000 0.466 86 L N 0.452 121.707 121.223 0.053 0.000 2.291 86 L HA -0.067 4.272 4.340 -0.001 0.000 0.214 86 L C 1.993 178.886 176.870 0.038 0.000 1.120 86 L CA 0.793 55.645 54.840 0.020 0.000 0.799 86 L CB -0.308 41.729 42.059 -0.037 0.000 0.925 86 L HN 0.104 nan 8.230 nan 0.000 0.446 87 K N 0.537 120.968 120.400 0.052 0.000 1.991 87 K HA -0.158 4.162 4.320 -0.001 0.000 0.212 87 K C -0.304 176.337 176.600 0.068 0.000 1.049 87 K CA 1.662 57.982 56.287 0.056 0.000 0.932 87 K CB -1.146 31.384 32.500 0.050 0.000 0.717 87 K HN 0.287 nan 8.250 nan 0.000 0.441 88 P HA -0.155 nan 4.420 nan 0.000 0.217 88 P C 1.520 178.893 177.300 0.123 0.000 1.151 88 P CA 1.029 64.180 63.100 0.085 0.000 0.828 88 P CB 0.060 31.808 31.700 0.079 0.000 0.788 89 L N 0.320 121.612 121.223 0.116 0.000 2.027 89 L HA -0.034 4.306 4.340 -0.001 0.000 0.206 89 L C 2.543 179.519 176.870 0.176 0.000 1.074 89 L CA 2.099 57.016 54.840 0.127 0.000 0.745 89 L CB -1.550 40.536 42.059 0.045 0.000 0.898 89 L HN -0.096 nan 8.230 nan 0.000 0.433 90 A N -1.121 121.782 122.820 0.138 0.000 1.902 90 A HA -0.287 4.033 4.320 -0.001 0.000 0.217 90 A C 2.321 180.063 177.584 0.264 0.000 1.181 90 A CA 1.857 54.040 52.037 0.243 0.000 0.623 90 A CB -0.737 18.357 19.000 0.156 0.000 0.818 90 A HN 0.659 nan 8.150 nan 0.000 0.443 91 Q N 0.314 120.204 119.800 0.151 0.000 2.050 91 Q HA -0.188 4.151 4.340 -0.001 0.000 0.202 91 Q C 2.313 178.327 176.000 0.023 0.000 0.980 91 Q CA 2.480 58.326 55.803 0.072 0.000 0.840 91 Q CB -0.215 28.549 28.738 0.043 0.000 0.898 91 Q HN 0.787 nan 8.270 nan 0.000 0.424 92 S N -0.755 114.994 115.700 0.081 0.000 2.368 92 S HA -0.180 4.289 4.470 -0.001 0.000 0.224 92 S C 1.576 176.092 174.600 -0.141 0.000 1.029 92 S CA 1.343 59.505 58.200 -0.062 0.000 0.988 92 S CB -0.592 62.648 63.200 0.066 0.000 0.838 92 S HN 0.519 nan 8.310 nan 0.000 0.462 93 H N 1.728 120.843 119.070 0.075 0.000 2.462 93 H HA 0.411 4.967 4.556 -0.001 0.000 0.292 93 H C 2.389 177.636 175.328 -0.136 0.000 1.049 93 H CA 1.065 57.209 56.048 0.160 0.000 1.334 93 H CB -0.493 29.480 29.762 0.352 0.000 1.404 93 H HN 0.589 nan 8.280 nan 0.000 0.544 94 A N -0.497 122.204 122.820 -0.197 0.000 1.903 94 A HA -0.068 4.252 4.320 -0.001 0.000 0.213 94 A C 2.218 179.334 177.584 -0.780 0.000 1.185 94 A CA 1.726 53.267 52.037 -0.826 0.000 0.628 94 A CB -0.406 18.257 19.000 -0.561 0.000 0.830 94 A HN 0.387 nan 8.150 nan 0.000 0.446 95 T N -1.052 113.250 114.554 -0.420 0.000 2.953 95 T HA 0.045 4.395 4.350 -0.001 0.000 0.247 95 T C 1.987 176.487 174.700 -0.334 0.000 1.029 95 T CA 1.300 63.195 62.100 -0.342 0.000 1.144 95 T CB 0.039 68.781 68.868 -0.209 0.000 0.870 95 T HN 0.482 nan 8.240 nan 0.000 0.446 96 K N 0.005 120.169 120.400 -0.393 0.000 2.063 96 K HA -0.026 4.294 4.320 -0.001 0.000 0.204 96 K C 2.229 178.597 176.600 -0.387 0.000 1.039 96 K CA 0.709 56.741 56.287 -0.425 0.000 0.957 96 K CB 0.041 32.184 32.500 -0.595 0.000 0.764 96 K HN 0.272 nan 8.250 nan 0.000 0.447 97 H N 0.781 119.696 119.070 -0.257 0.000 2.448 97 H HA 0.131 4.686 4.556 -0.001 0.000 0.292 97 H C 0.060 175.237 175.328 -0.252 0.000 1.035 97 H CA 0.746 56.628 56.048 -0.277 0.000 1.349 97 H CB 0.153 29.670 29.762 -0.410 0.000 1.425 97 H HN 0.140 nan 8.280 nan 0.000 0.539 98 K N 0.576 120.822 120.400 -0.257 0.000 3.585 98 K HA -0.108 4.211 4.320 -0.001 0.000 0.275 98 K C -1.086 175.442 176.600 -0.120 0.000 1.026 98 K CA 0.024 56.078 56.287 -0.388 0.000 0.800 98 K CB -1.086 31.255 32.500 -0.266 0.000 1.401 98 K HN 0.128 nan 8.250 nan 0.000 0.453 99 I N 1.626 122.198 120.570 0.003 0.000 2.306 99 I HA 0.232 4.402 4.170 -0.001 0.000 0.288 99 I C -1.847 174.460 176.117 0.317 0.000 1.036 99 I CA -2.753 58.670 61.300 0.206 0.000 1.221 99 I CB 0.363 38.587 38.000 0.374 0.000 1.385 99 I HN -0.003 nan 8.210 nan 0.000 0.472 100 P HA 0.157 nan 4.420 nan 0.000 0.270 100 P C 1.371 178.726 177.300 0.090 0.000 1.223 100 P CA -0.343 62.762 63.100 0.008 0.000 0.785 100 P CB 1.188 32.702 31.700 -0.311 0.000 0.923 101 I N 0.930 121.534 120.570 0.056 0.000 2.264 101 I HA -0.216 3.954 4.170 -0.001 0.000 0.248 101 I C 1.830 177.888 176.117 -0.099 0.000 1.111 101 I CA 1.772 63.058 61.300 -0.023 0.000 1.382 101 I CB -1.127 36.826 38.000 -0.078 0.000 1.060 101 I HN 0.485 nan 8.210 nan 0.000 0.418 102 K N -0.272 120.023 120.400 -0.174 0.000 2.147 102 K HA -0.202 4.118 4.320 -0.001 0.000 0.205 102 K C 2.078 178.340 176.600 -0.563 0.000 1.049 102 K CA 1.292 57.357 56.287 -0.370 0.000 0.936 102 K CB -0.164 32.136 32.500 -0.333 0.000 0.722 102 K HN 0.234 nan 8.250 nan 0.000 0.446 103 Y N 0.821 120.888 120.300 -0.388 0.000 2.337 103 Y HA -0.019 4.531 4.550 -0.001 0.000 0.293 103 Y C 1.919 177.820 175.900 0.003 0.000 1.123 103 Y CA 0.340 58.345 58.100 -0.158 0.000 1.201 103 Y CB -0.478 38.062 38.460 0.132 0.000 1.011 103 Y HN -0.027 nan 8.280 nan 0.000 0.545 104 L N -0.484 120.840 121.223 0.168 0.000 2.141 104 L HA -0.173 4.166 4.340 -0.001 0.000 0.209 104 L C 2.108 179.041 176.870 0.105 0.000 1.094 104 L CA 1.269 56.206 54.840 0.163 0.000 0.763 104 L CB -0.460 41.659 42.059 0.101 0.000 0.908 104 L HN 0.184 nan 8.230 nan 0.000 0.437 105 E N -0.100 120.089 120.200 -0.019 0.000 2.077 105 E HA -0.192 4.157 4.350 -0.001 0.000 0.193 105 E C 2.150 178.806 176.600 0.093 0.000 0.989 105 E CA 1.174 57.566 56.400 -0.014 0.000 0.800 105 E CB -0.087 29.539 29.700 -0.124 0.000 0.746 105 E HN 0.299 nan 8.360 nan 0.000 0.452 106 F N 0.727 120.674 119.950 -0.006 0.000 2.134 106 F HA -0.151 4.376 4.527 -0.001 0.000 0.299 106 F C 2.291 178.113 175.800 0.037 0.000 1.097 106 F CA 0.641 58.581 58.000 -0.099 0.000 1.264 106 F CB -0.749 38.051 39.000 -0.332 0.000 1.001 106 F HN 0.035 nan 8.300 nan 0.000 0.479 107 I N -0.912 119.810 120.570 0.253 0.000 2.439 107 I HA -0.253 3.916 4.170 -0.001 0.000 0.251 107 I C 2.236 178.431 176.117 0.129 0.000 1.139 107 I CA 0.875 62.269 61.300 0.156 0.000 1.438 107 I CB -0.202 37.880 38.000 0.137 0.000 1.085 107 I HN 0.003 nan 8.210 nan 0.000 0.427 108 S N 0.624 116.417 115.700 0.154 0.000 2.368 108 S HA -0.223 4.246 4.470 -0.001 0.000 0.225 108 S C 1.702 176.396 174.600 0.156 0.000 1.030 108 S CA 1.551 59.837 58.200 0.144 0.000 0.999 108 S CB -0.283 63.007 63.200 0.149 0.000 0.844 108 S HN 0.525 nan 8.310 nan 0.000 0.459 109 E N 1.325 121.633 120.200 0.179 0.000 2.077 109 E HA -0.105 4.244 4.350 -0.001 0.000 0.193 109 E C 2.332 179.040 176.600 0.180 0.000 0.989 109 E CA 1.061 57.576 56.400 0.193 0.000 0.800 109 E CB -0.260 29.581 29.700 0.235 0.000 0.746 109 E HN 0.519 nan 8.360 nan 0.000 0.452 110 A N 1.015 123.921 122.820 0.142 0.000 1.898 110 A HA -0.157 4.163 4.320 -0.001 0.000 0.216 110 A C 2.176 179.814 177.584 0.091 0.000 1.181 110 A CA 1.002 53.090 52.037 0.085 0.000 0.620 110 A CB -0.544 18.464 19.000 0.013 0.000 0.819 110 A HN 0.131 nan 8.150 nan 0.000 0.442 111 I N -0.299 120.320 120.570 0.082 0.000 2.163 111 I HA -0.286 3.884 4.170 -0.001 0.000 0.243 111 I C 2.324 178.490 176.117 0.081 0.000 1.085 111 I CA 1.505 62.852 61.300 0.077 0.000 1.347 111 I CB -0.335 37.732 38.000 0.112 0.000 1.044 111 I HN 0.302 nan 8.210 nan 0.000 0.408 112 I N -0.291 120.373 120.570 0.157 0.000 2.226 112 I HA -0.358 3.811 4.170 -0.001 0.000 0.245 112 I C 2.717 178.958 176.117 0.207 0.000 1.100 112 I CA 1.397 62.836 61.300 0.233 0.000 1.374 112 I CB -0.667 37.516 38.000 0.304 0.000 1.057 112 I HN 0.375 nan 8.210 nan 0.000 0.413 113 H N 0.722 119.854 119.070 0.103 0.000 2.321 113 H HA -0.134 4.421 4.556 -0.001 0.000 0.300 113 H C 2.306 177.679 175.328 0.076 0.000 1.087 113 H CA 2.026 58.130 56.048 0.094 0.000 1.319 113 H CB 0.141 29.934 29.762 0.051 0.000 1.379 113 H HN 0.125 nan 8.280 nan 0.000 0.501 114 V N 1.349 121.346 119.914 0.139 0.000 2.358 114 V HA -0.234 3.886 4.120 -0.001 0.000 0.246 114 V C 2.992 179.040 176.094 -0.078 0.000 1.047 114 V CA 1.299 63.617 62.300 0.029 0.000 1.035 114 V CB -0.531 31.300 31.823 0.013 0.000 0.658 114 V HN 0.314 nan 8.190 nan 0.000 0.452 115 L N -0.384 120.732 121.223 -0.179 0.000 2.083 115 L HA -0.209 4.130 4.340 -0.001 0.000 0.209 115 L C 2.582 179.255 176.870 -0.327 0.000 1.083 115 L CA 2.097 56.689 54.840 -0.414 0.000 0.752 115 L CB -0.852 40.550 42.059 -1.095 0.000 0.899 115 L HN 0.474 nan 8.230 nan 0.000 0.433 116 H N -0.659 118.294 119.070 -0.194 0.000 2.353 116 H HA -0.179 4.377 4.556 0.000 0.000 0.300 116 H C 2.507 177.820 175.328 -0.025 0.000 1.090 116 H CA 1.846 57.971 56.048 0.127 0.000 1.327 116 H CB 0.170 30.021 29.762 0.148 0.000 1.383 116 H HN 0.200 nan 8.280 nan 0.000 0.508 117 S N -0.481 115.131 115.700 -0.146 0.000 2.377 117 S HA -0.029 4.440 4.470 -0.001 0.000 0.223 117 S C 2.157 176.621 174.600 -0.227 0.000 1.030 117 S CA 0.754 58.833 58.200 -0.203 0.000 0.970 117 S CB -0.053 63.068 63.200 -0.133 0.000 0.830 117 S HN 0.488 nan 8.310 nan 0.000 0.473 118 R N -0.793 119.544 120.500 -0.271 0.000 2.127 118 R HA 0.137 4.476 4.340 -0.001 0.000 0.217 118 R C 0.330 176.280 176.300 -0.583 0.000 1.074 118 R CA 0.981 56.796 56.100 -0.474 0.000 0.991 118 R CB -0.015 29.885 30.300 -0.666 0.000 0.895 118 R HN 0.525 nan 8.270 nan 0.000 0.450 119 H N -0.640 118.383 119.070 -0.078 0.000 2.535 119 H HA 0.158 4.714 4.556 -0.001 0.000 0.232 119 H C -1.887 173.466 175.328 0.042 0.000 1.405 119 H CA -1.619 54.417 56.048 -0.020 0.000 1.224 119 H CB 1.124 30.869 29.762 -0.029 0.000 1.763 119 H HN 0.058 nan 8.280 nan 0.000 0.529 120 P HA -0.138 nan 4.420 nan 0.000 0.219 120 P C 1.795 179.150 177.300 0.092 0.000 1.146 120 P CA 1.236 64.359 63.100 0.038 0.000 0.808 120 P CB 0.228 31.898 31.700 -0.051 0.000 0.779 121 G N -0.701 108.165 108.800 0.110 0.000 2.484 121 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.218 121 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.218 121 G C 1.326 176.310 174.900 0.140 0.000 1.130 121 G CA 0.284 45.447 45.100 0.105 0.000 0.784 121 G HN 0.275 nan 8.290 nan 0.000 0.543 122 N N -1.016 117.801 118.700 0.195 0.000 2.240 122 N HA 0.158 4.897 4.740 -0.001 0.000 0.240 122 N C -0.994 174.714 175.510 0.330 0.000 1.277 122 N CA -0.260 52.925 53.050 0.225 0.000 0.873 122 N CB 0.962 39.558 38.487 0.181 0.000 1.222 122 N HN 0.184 nan 8.380 nan 0.000 0.507 123 F N 1.054 121.057 119.950 0.087 0.000 2.541 123 F HA 0.406 4.933 4.527 -0.001 0.000 0.368 123 F C 0.868 176.716 175.800 0.080 0.000 1.530 123 F CA -0.761 57.295 58.000 0.093 0.000 1.102 123 F CB 0.218 39.290 39.000 0.121 0.000 1.382 123 F HN -0.165 nan 8.300 nan 0.000 0.541 124 G N 0.323 109.131 108.800 0.015 0.000 2.553 124 G HA2 0.372 4.331 3.960 -0.001 0.000 0.278 124 G HA3 0.372 4.331 3.960 -0.001 0.000 0.278 124 G C 1.119 175.944 174.900 -0.124 0.000 1.349 124 G CA 0.026 45.114 45.100 -0.020 0.000 1.037 124 G HN 0.453 nan 8.290 nan 0.000 0.508 125 A N -0.516 122.257 122.820 -0.079 0.000 1.883 125 A HA -0.110 4.210 4.320 -0.001 0.000 0.217 125 A C 2.036 179.533 177.584 -0.146 0.000 1.186 125 A CA 2.352 54.327 52.037 -0.104 0.000 0.624 125 A CB -0.606 18.361 19.000 -0.054 0.000 0.822 125 A HN 0.538 nan 8.150 nan 0.000 0.444 126 D N -0.067 120.266 120.400 -0.113 0.000 2.117 126 D HA -0.056 4.584 4.640 -0.001 0.000 0.197 126 D C 2.245 178.453 176.300 -0.152 0.000 0.987 126 D CA 1.570 55.503 54.000 -0.111 0.000 0.829 126 D CB -0.497 40.258 40.800 -0.074 0.000 0.961 126 D HN 0.436 nan 8.370 nan 0.000 0.460 127 A N 0.759 123.472 122.820 -0.179 0.000 1.902 127 A HA -0.233 4.087 4.320 -0.001 0.000 0.217 127 A C 2.152 179.467 177.584 -0.448 0.000 1.181 127 A CA 1.815 53.729 52.037 -0.206 0.000 0.623 127 A CB -0.707 18.230 19.000 -0.104 0.000 0.818 127 A HN 0.260 nan 8.150 nan 0.000 0.443 128 Q N -0.585 118.746 119.800 -0.781 0.000 2.124 128 Q HA -0.092 4.247 4.340 -0.001 0.000 0.202 128 Q C 2.022 177.831 176.000 -0.319 0.000 0.977 128 Q CA 1.592 56.844 55.803 -0.918 0.000 0.850 128 Q CB -0.537 27.741 28.738 -0.768 0.000 0.901 128 Q HN 0.565 nan 8.270 nan 0.000 0.429 129 G N 0.315 108.979 108.800 -0.226 0.000 2.440 129 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.218 129 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.218 129 G C 1.445 176.269 174.900 -0.126 0.000 1.154 129 G CA 0.885 45.905 45.100 -0.134 0.000 0.767 129 G HN 0.501 nan 8.290 nan 0.000 0.552 130 A N 0.262 122.996 122.820 -0.143 0.000 1.902 130 A HA 0.015 4.334 4.320 -0.001 0.000 0.217 130 A C 2.324 179.832 177.584 -0.126 0.000 1.181 130 A CA 2.266 54.209 52.037 -0.157 0.000 0.623 130 A CB -0.379 18.538 19.000 -0.139 0.000 0.818 130 A HN 0.400 nan 8.150 nan 0.000 0.443 131 M N 0.602 120.187 119.600 -0.024 0.000 2.117 131 M HA -0.137 4.343 4.480 -0.001 0.000 0.262 131 M C 1.700 178.035 176.300 0.059 0.000 1.065 131 M CA 2.281 57.638 55.300 0.096 0.000 1.114 131 M CB -0.818 32.003 32.600 0.368 0.000 1.361 131 M HN 0.508 nan 8.290 nan 0.000 0.408 132 N N -0.055 118.668 118.700 0.037 0.000 2.104 132 N HA -0.175 4.564 4.740 -0.001 0.000 0.190 132 N C 1.605 177.111 175.510 -0.008 0.000 1.024 132 N CA 1.764 54.834 53.050 0.035 0.000 0.853 132 N CB -0.128 38.370 38.487 0.019 0.000 1.008 132 N HN 0.436 nan 8.380 nan 0.000 0.424 133 K N -0.384 119.975 120.400 -0.068 0.000 2.063 133 K HA -0.079 4.240 4.320 -0.001 0.000 0.208 133 K C 1.970 178.503 176.600 -0.110 0.000 1.048 133 K CA 1.266 57.490 56.287 -0.105 0.000 0.928 133 K CB -0.266 32.127 32.500 -0.178 0.000 0.713 133 K HN 0.309 nan 8.250 nan 0.000 0.442 134 A N 1.179 123.905 122.820 -0.158 0.000 1.902 134 A HA -0.126 4.193 4.320 -0.001 0.000 0.217 134 A C 2.063 179.696 177.584 0.080 0.000 1.181 134 A CA 1.228 53.206 52.037 -0.098 0.000 0.623 134 A CB -0.532 18.398 19.000 -0.117 0.000 0.818 134 A HN 0.178 nan 8.150 nan 0.000 0.443 135 L N -0.887 120.378 121.223 0.070 0.000 2.156 135 L HA -0.145 4.195 4.340 -0.001 0.000 0.208 135 L C 2.513 179.485 176.870 0.170 0.000 1.095 135 L CA 1.242 56.169 54.840 0.145 0.000 0.770 135 L CB -0.580 41.549 42.059 0.117 0.000 0.914 135 L HN 0.461 nan 8.230 nan 0.000 0.439 136 E N 0.173 120.424 120.200 0.086 0.000 2.077 136 E HA -0.251 4.098 4.350 -0.001 0.000 0.193 136 E C 2.111 178.740 176.600 0.049 0.000 0.989 136 E CA 1.063 57.492 56.400 0.048 0.000 0.800 136 E CB -0.101 29.608 29.700 0.014 0.000 0.746 136 E HN 0.255 nan 8.360 nan 0.000 0.452 137 L N 0.677 121.951 121.223 0.085 0.000 2.017 137 L HA -0.152 4.188 4.340 -0.001 0.000 0.208 137 L C 2.137 179.101 176.870 0.156 0.000 1.073 137 L CA 1.520 56.435 54.840 0.125 0.000 0.745 137 L CB -0.617 41.553 42.059 0.184 0.000 0.894 137 L HN 0.083 nan 8.230 nan 0.000 0.432 138 F N 0.692 120.659 119.950 0.029 0.000 2.065 138 F HA -0.254 4.274 4.527 0.000 0.000 0.298 138 F C 2.523 178.244 175.800 -0.132 0.000 1.112 138 F CA 1.989 59.926 58.000 -0.105 0.000 1.212 138 F CB -0.411 38.521 39.000 -0.112 0.000 0.975 138 F HN 0.033 nan 8.300 nan 0.000 0.476 139 R N 0.337 120.665 120.500 -0.286 0.000 2.092 139 R HA -0.156 4.184 4.340 -0.001 0.000 0.231 139 R C 2.402 178.511 176.300 -0.319 0.000 1.119 139 R CA 1.506 57.356 56.100 -0.416 0.000 0.970 139 R CB -0.520 29.680 30.300 -0.166 0.000 0.864 139 R HN 0.358 nan 8.270 nan 0.000 0.440 140 K N 1.066 121.363 120.400 -0.171 0.000 2.026 140 K HA -0.182 4.137 4.320 -0.001 0.000 0.208 140 K C 1.188 177.700 176.600 -0.146 0.000 1.048 140 K CA 2.032 58.245 56.287 -0.124 0.000 0.929 140 K CB 0.021 32.490 32.500 -0.052 0.000 0.713 140 K HN -0.006 nan 8.250 nan 0.000 0.439 141 D N 0.793 121.112 120.400 -0.135 0.000 2.144 141 D HA -0.112 4.528 4.640 -0.001 0.000 0.200 141 D C 1.953 178.114 176.300 -0.231 0.000 0.978 141 D CA 0.720 54.656 54.000 -0.106 0.000 0.833 141 D CB -0.028 40.802 40.800 0.049 0.000 0.961 141 D HN 0.205 nan 8.370 nan 0.000 0.470 142 I N 1.184 121.485 120.570 -0.449 0.000 2.226 142 I HA -0.192 3.978 4.170 -0.001 0.000 0.245 142 I C 2.388 178.160 176.117 -0.575 0.000 1.100 142 I CA 0.704 61.649 61.300 -0.592 0.000 1.374 142 I CB -1.076 36.359 38.000 -0.941 0.000 1.057 142 I HN -0.104 nan 8.210 nan 0.000 0.413 143 A N 0.907 123.446 122.820 -0.469 0.000 1.908 143 A HA -0.150 4.169 4.320 -0.001 0.000 0.218 143 A C 2.576 180.095 177.584 -0.109 0.000 1.181 143 A CA 2.008 53.872 52.037 -0.290 0.000 0.627 143 A CB -0.726 18.155 19.000 -0.198 0.000 0.818 143 A HN 0.423 nan 8.150 nan 0.000 0.445 144 A N -0.605 122.153 122.820 -0.103 0.000 1.902 144 A HA -0.135 4.184 4.320 -0.001 0.000 0.217 144 A C 2.131 179.717 177.584 0.003 0.000 1.181 144 A CA 1.769 53.783 52.037 -0.037 0.000 0.623 144 A CB -0.333 18.646 19.000 -0.035 0.000 0.818 144 A HN 0.336 nan 8.150 nan 0.000 0.443 145 K N -1.109 119.283 120.400 -0.013 0.000 2.057 145 K HA -0.097 4.223 4.320 -0.001 0.000 0.206 145 K C 1.849 178.552 176.600 0.172 0.000 1.050 145 K CA 1.082 57.399 56.287 0.050 0.000 0.935 145 K CB -0.605 31.907 32.500 0.021 0.000 0.715 145 K HN 0.564 nan 8.250 nan 0.000 0.439 146 Y N 1.779 122.087 120.300 0.013 0.000 2.081 146 Y HA -0.251 4.298 4.550 -0.002 0.000 0.280 146 Y C 2.484 178.416 175.900 0.055 0.000 1.163 146 Y CA 1.229 59.375 58.100 0.075 0.000 1.135 146 Y CB -0.657 37.845 38.460 0.070 0.000 0.970 146 Y HN 0.104 nan 8.280 nan 0.000 0.498 147 K N 0.435 120.941 120.400 0.177 0.000 2.057 147 K HA -0.213 4.106 4.320 -0.001 0.000 0.207 147 K C 1.881 178.519 176.600 0.064 0.000 1.049 147 K CA 1.835 58.168 56.287 0.078 0.000 0.931 147 K CB -0.136 32.385 32.500 0.035 0.000 0.714 147 K HN 0.383 nan 8.250 nan 0.000 0.440 148 E N 0.397 120.637 120.200 0.066 0.000 2.110 148 E HA -0.177 4.173 4.350 -0.001 0.000 0.193 148 E C 1.849 178.480 176.600 0.052 0.000 0.988 148 E CA 1.116 57.545 56.400 0.049 0.000 0.804 148 E CB -0.022 29.705 29.700 0.045 0.000 0.745 148 E HN 0.324 nan 8.360 nan 0.000 0.458 149 L N -0.769 120.499 121.223 0.075 0.000 2.552 149 L HA 0.088 4.427 4.340 -0.001 0.000 0.227 149 L C 1.442 178.339 176.870 0.045 0.000 1.146 149 L CA 0.508 55.383 54.840 0.059 0.000 0.858 149 L CB 0.127 42.232 42.059 0.076 0.000 0.969 149 L HN 0.336 nan 8.230 nan 0.000 0.451 150 G N -1.127 107.708 108.800 0.058 0.000 2.163 150 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.213 150 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.213 150 G C -0.158 174.793 174.900 0.085 0.000 0.991 150 G CA -0.399 44.730 45.100 0.048 0.000 0.653 150 G HN 0.200 nan 8.290 nan 0.000 0.518 151 Y N 2.592 122.844 120.300 -0.081 0.000 2.331 151 Y HA 0.490 5.042 4.550 0.003 0.000 0.338 151 Y C 1.630 177.480 175.900 -0.084 0.000 0.976 151 Y CA -0.759 57.254 58.100 -0.145 0.000 1.137 151 Y CB 1.276 39.537 38.460 -0.331 0.000 1.172 151 Y HN 0.203 nan 8.280 nan 0.000 0.478 152 Q N 4.375 123.949 119.800 -0.377 0.000 2.124 152 Q HA 0.139 4.478 4.340 -0.001 0.000 0.202 152 Q C 0.932 176.614 176.000 -0.530 0.000 0.977 152 Q CA 1.254 56.842 55.803 -0.360 0.000 0.850 152 Q CB -0.747 27.841 28.738 -0.251 0.000 0.901 152 Q HN 1.013 nan 8.270 nan 0.000 0.429 153 G N 0.000 108.066 108.800 -1.223 0.000 5.446 153 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 153 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 153 G CA 0.000 44.598 45.100 -0.836 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925