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 3kdh_1_A DATA FIRST_RESID 2 DATA SEQUENCE SSSPAVKGLT DEEQKTLEPV IKTYHQFEPD PTTCTSLITQ RIHAPASVVW DATA SEQUENCE PLIRRFDNPE RYKHFVKRCR LISGDGDVGS VREVTVISGL PASTSTERLE DATA SEQUENCE FVDDDHRVLS FRVVGGEHRL KNYKSVTSVN EFLNQDSGKV YTVVLESYTV DATA SEQUENCE DIPEGNTEED TKMFVDTVVK LNLQKLGVAA TSAPMHDDE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.424 174.600 -0.294 0.000 1.055 2 S CA 0.000 58.069 58.200 -0.218 0.000 1.107 2 S CB 0.000 63.095 63.200 -0.175 0.000 0.593 3 S N 1.154 116.537 115.700 -0.529 0.000 2.549 3 S HA 0.778 5.245 4.470 -0.005 0.000 0.297 3 S C -0.336 173.974 174.600 -0.482 0.000 1.115 3 S CA -0.670 57.153 58.200 -0.629 0.000 1.059 3 S CB 1.709 64.250 63.200 -1.099 0.000 1.046 3 S HN 0.815 nan 8.310 nan 0.000 0.506 4 S N 2.398 118.001 115.700 -0.163 0.000 2.480 4 S HA 0.556 5.023 4.470 -0.005 0.000 0.286 4 S C -2.488 172.256 174.600 0.239 0.000 1.180 4 S CA -1.518 56.706 58.200 0.040 0.000 1.075 4 S CB 0.201 63.415 63.200 0.023 0.000 0.996 4 S HN 0.367 nan 8.310 nan 0.000 0.487 5 P HA 0.315 nan 4.420 nan 0.000 0.274 5 P C -1.142 176.222 177.300 0.107 0.000 1.231 5 P CA -0.515 62.729 63.100 0.240 0.000 0.790 5 P CB 0.433 32.203 31.700 0.117 0.000 0.951 6 A N 2.118 124.970 122.820 0.052 0.000 2.511 6 A HA 0.317 4.634 4.320 -0.005 0.000 0.242 6 A C -0.118 177.469 177.584 0.006 0.000 1.069 6 A CA 0.015 52.067 52.037 0.024 0.000 0.763 6 A CB -0.279 18.723 19.000 0.004 0.000 1.001 6 A HN 0.378 nan 8.150 nan 0.000 0.498 7 V N 3.724 123.645 119.914 0.012 0.000 2.409 7 V HA 0.471 4.588 4.120 -0.005 0.000 0.291 7 V C 0.177 176.273 176.094 0.002 0.000 1.020 7 V CA -0.521 61.782 62.300 0.004 0.000 0.848 7 V CB 1.253 33.085 31.823 0.014 0.000 0.990 7 V HN 0.964 nan 8.190 nan 0.000 0.430 8 K N 3.129 123.527 120.400 -0.004 0.000 2.316 8 K HA 0.680 4.997 4.320 -0.005 0.000 0.251 8 K C 0.666 177.263 176.600 -0.006 0.000 0.934 8 K CA 0.218 56.504 56.287 -0.003 0.000 0.802 8 K CB 1.833 34.332 32.500 -0.001 0.000 1.171 8 K HN 0.923 nan 8.250 nan 0.000 0.426 9 G N 2.456 111.251 108.800 -0.009 0.000 2.157 9 G HA2 -0.178 3.779 3.960 -0.005 0.000 0.239 9 G HA3 -0.178 3.779 3.960 -0.005 0.000 0.239 9 G C -0.438 174.444 174.900 -0.029 0.000 0.982 9 G CA 0.189 45.280 45.100 -0.016 0.000 0.650 9 G HN 0.410 nan 8.290 nan 0.000 0.527 10 L N 1.042 122.250 121.223 -0.025 0.000 2.341 10 L HA 0.682 5.019 4.340 -0.005 0.000 0.267 10 L C 1.201 178.053 176.870 -0.029 0.000 1.009 10 L CA -0.624 54.193 54.840 -0.037 0.000 0.819 10 L CB 1.976 44.022 42.059 -0.022 0.000 1.323 10 L HN 0.320 nan 8.230 nan 0.000 0.425 11 T N -3.518 111.011 114.554 -0.042 0.000 2.813 11 T HA 0.047 4.394 4.350 -0.005 0.000 0.297 11 T C 0.656 175.358 174.700 0.003 0.000 1.036 11 T CA -0.521 61.566 62.100 -0.021 0.000 1.044 11 T CB 0.876 69.730 68.868 -0.024 0.000 0.993 11 T HN 0.524 nan 8.240 nan 0.000 0.535 12 D N 0.924 121.332 120.400 0.013 0.000 2.123 12 D HA -0.083 4.554 4.640 -0.005 0.000 0.196 12 D C 2.018 178.344 176.300 0.042 0.000 0.992 12 D CA 1.490 55.505 54.000 0.025 0.000 0.833 12 D CB -0.245 40.569 40.800 0.023 0.000 0.954 12 D HN 0.742 nan 8.370 nan 0.000 0.455 13 E N 0.689 120.918 120.200 0.048 0.000 2.106 13 E HA -0.109 4.238 4.350 -0.005 0.000 0.192 13 E C 2.009 178.683 176.600 0.123 0.000 0.984 13 E CA 0.721 57.169 56.400 0.080 0.000 0.806 13 E CB -0.126 29.625 29.700 0.085 0.000 0.750 13 E HN 0.418 nan 8.360 nan 0.000 0.458 14 E N 0.488 120.737 120.200 0.082 0.000 2.072 14 E HA -0.200 4.147 4.350 -0.005 0.000 0.191 14 E C 2.114 178.806 176.600 0.153 0.000 0.985 14 E CA 1.027 57.486 56.400 0.099 0.000 0.801 14 E CB -0.068 29.552 29.700 -0.134 0.000 0.750 14 E HN 0.332 nan 8.360 nan 0.000 0.452 15 Q N 0.669 120.520 119.800 0.086 0.000 2.084 15 Q HA -0.186 4.151 4.340 -0.005 0.000 0.202 15 Q C 2.158 178.213 176.000 0.090 0.000 0.978 15 Q CA 1.151 57.002 55.803 0.080 0.000 0.844 15 Q CB -0.124 28.644 28.738 0.049 0.000 0.898 15 Q HN 0.103 nan 8.270 nan 0.000 0.426 16 K N 0.291 120.743 120.400 0.087 0.000 2.026 16 K HA -0.130 4.187 4.320 -0.005 0.000 0.208 16 K C 1.996 178.649 176.600 0.089 0.000 1.048 16 K CA 1.618 57.950 56.287 0.075 0.000 0.929 16 K CB 0.023 32.562 32.500 0.065 0.000 0.713 16 K HN 0.088 nan 8.250 nan 0.000 0.439 17 T N 1.602 116.234 114.554 0.130 0.000 2.788 17 T HA -0.090 4.257 4.350 -0.005 0.000 0.268 17 T C 1.584 176.350 174.700 0.111 0.000 1.044 17 T CA 1.165 63.337 62.100 0.122 0.000 1.139 17 T CB -0.013 68.973 68.868 0.198 0.000 0.867 17 T HN 0.188 nan 8.240 nan 0.000 0.454 18 L N 0.512 121.832 121.223 0.160 0.000 2.558 18 L HA 0.178 4.515 4.340 -0.005 0.000 0.225 18 L C 2.466 179.407 176.870 0.118 0.000 1.128 18 L CA 0.302 55.234 54.840 0.153 0.000 0.868 18 L CB -0.346 41.830 42.059 0.194 0.000 1.006 18 L HN 0.291 nan 8.230 nan 0.000 0.454 19 E N 1.275 121.529 120.200 0.090 0.000 2.065 19 E HA -0.240 4.107 4.350 -0.005 0.000 0.201 19 E C -0.639 175.995 176.600 0.056 0.000 1.016 19 E CA 1.785 58.225 56.400 0.067 0.000 0.818 19 E CB -0.469 29.259 29.700 0.047 0.000 0.749 19 E HN 0.309 nan 8.360 nan 0.000 0.453 20 P HA -0.128 nan 4.420 nan 0.000 0.217 20 P C 1.448 178.766 177.300 0.031 0.000 1.150 20 P CA 0.957 64.067 63.100 0.018 0.000 0.832 20 P CB 0.036 31.747 31.700 0.017 0.000 0.787 21 V N -0.136 119.844 119.914 0.109 0.000 2.295 21 V HA -0.229 3.888 4.120 -0.005 0.000 0.246 21 V C 2.427 178.682 176.094 0.268 0.000 1.049 21 V CA 1.637 64.071 62.300 0.224 0.000 1.024 21 V CB -1.116 30.863 31.823 0.261 0.000 0.648 21 V HN 0.033 nan 8.190 nan 0.000 0.447 22 I N 0.019 120.734 120.570 0.241 0.000 2.208 22 I HA -0.265 3.902 4.170 -0.005 0.000 0.245 22 I C 2.575 178.772 176.117 0.133 0.000 1.097 22 I CA 1.756 63.213 61.300 0.262 0.000 1.363 22 I CB -0.362 37.734 38.000 0.161 0.000 1.051 22 I HN 0.252 nan 8.210 nan 0.000 0.413 23 K N 0.750 121.174 120.400 0.040 0.000 2.148 23 K HA -0.114 4.203 4.320 -0.005 0.000 0.204 23 K C 1.897 178.422 176.600 -0.126 0.000 1.050 23 K CA 1.682 57.949 56.287 -0.035 0.000 0.942 23 K CB -0.307 32.166 32.500 -0.045 0.000 0.724 23 K HN 0.195 nan 8.250 nan 0.000 0.446 24 T N -0.792 113.635 114.554 -0.212 0.000 2.809 24 T HA -0.017 4.330 4.350 -0.005 0.000 0.260 24 T C 0.903 175.245 174.700 -0.596 0.000 1.039 24 T CA 1.341 63.138 62.100 -0.504 0.000 1.141 24 T CB -0.220 68.147 68.868 -0.835 0.000 0.869 24 T HN 0.194 nan 8.240 nan 0.000 0.437 25 Y N -0.692 119.481 120.300 -0.210 0.000 2.444 25 Y HA 0.295 4.842 4.550 -0.005 0.000 0.252 25 Y C 1.638 177.261 175.900 -0.461 0.000 1.091 25 Y CA -0.115 57.749 58.100 -0.392 0.000 1.276 25 Y CB 0.443 38.587 38.460 -0.526 0.000 1.170 25 Y HN 0.288 nan 8.280 nan 0.000 0.517 26 H N -0.355 118.777 119.070 0.104 0.000 2.512 26 H HA 0.251 4.804 4.556 -0.005 0.000 0.276 26 H C -0.028 175.344 175.328 0.074 0.000 1.126 26 H CA -0.092 56.007 56.048 0.085 0.000 1.060 26 H CB 0.495 30.314 29.762 0.095 0.000 1.646 26 H HN 0.202 nan 8.280 nan 0.000 0.571 27 Q N 1.045 120.901 119.800 0.092 0.000 2.417 27 Q HA 0.202 4.539 4.340 -0.005 0.000 0.241 27 Q C 0.180 176.246 176.000 0.110 0.000 1.008 27 Q CA -0.020 55.813 55.803 0.050 0.000 0.901 27 Q CB 1.059 29.756 28.738 -0.068 0.000 1.259 27 Q HN 0.321 nan 8.270 nan 0.000 0.489 28 F N -1.967 117.962 119.950 -0.036 0.000 2.611 28 F HA 0.642 5.167 4.527 -0.004 0.000 0.324 28 F C -0.467 175.308 175.800 -0.042 0.000 1.061 28 F CA -1.247 56.725 58.000 -0.048 0.000 0.954 28 F CB 1.583 40.546 39.000 -0.063 0.000 1.301 28 F HN 0.379 nan 8.300 nan 0.000 0.482 29 E N 2.405 122.653 120.200 0.080 0.000 2.145 29 E HA 0.434 4.781 4.350 -0.005 0.000 0.262 29 E C -2.631 174.045 176.600 0.127 0.000 0.883 29 E CA -2.496 53.889 56.400 -0.025 0.000 0.748 29 E CB 1.279 30.972 29.700 -0.013 0.000 1.140 29 E HN 0.398 nan 8.360 nan 0.000 0.417 30 P HA 0.023 nan 4.420 nan 0.000 0.264 30 P C -1.117 176.249 177.300 0.110 0.000 1.183 30 P CA 0.382 63.597 63.100 0.192 0.000 0.763 30 P CB 0.453 32.217 31.700 0.105 0.000 0.807 31 D N 2.954 123.419 120.400 0.108 0.000 2.804 31 D HA 0.144 4.781 4.640 -0.005 0.000 0.209 31 D C -2.324 174.012 176.300 0.060 0.000 1.314 31 D CA -1.687 52.355 54.000 0.069 0.000 0.894 31 D CB 1.388 42.227 40.800 0.065 0.000 1.615 31 D HN -0.025 nan 8.370 nan 0.000 0.571 32 P HA -0.059 nan 4.420 nan 0.000 0.221 32 P C 1.163 178.487 177.300 0.041 0.000 1.145 32 P CA 1.269 64.393 63.100 0.041 0.000 0.795 32 P CB 0.170 31.889 31.700 0.032 0.000 0.775 33 T N -5.297 109.283 114.554 0.043 0.000 3.065 33 T HA 0.077 4.424 4.350 -0.005 0.000 0.252 33 T C 0.785 175.519 174.700 0.056 0.000 1.099 33 T CA 0.446 62.573 62.100 0.045 0.000 1.063 33 T CB -0.831 68.062 68.868 0.042 0.000 0.948 33 T HN 0.192 nan 8.240 nan 0.000 0.506 34 T N -0.968 113.622 114.554 0.059 0.000 2.926 34 T HA 0.633 4.980 4.350 -0.005 0.000 0.289 34 T C -0.685 174.049 174.700 0.057 0.000 1.054 34 T CA -0.966 61.175 62.100 0.069 0.000 1.015 34 T CB 1.516 70.425 68.868 0.068 0.000 1.167 34 T HN 0.329 nan 8.240 nan 0.000 0.526 35 C N 2.542 121.885 119.300 0.072 0.000 2.507 35 C HA 0.937 5.394 4.460 -0.005 0.000 0.319 35 C C 0.054 175.014 174.990 -0.049 0.000 1.208 35 C CA 0.237 59.275 59.018 0.033 0.000 1.619 35 C CB 0.372 28.183 27.740 0.119 0.000 2.230 35 C HN 1.341 nan 8.230 nan 0.000 0.492 36 T N 1.846 116.232 114.554 -0.279 0.000 2.906 36 T HA 0.825 5.172 4.350 -0.005 0.000 0.295 36 T C -0.664 173.599 174.700 -0.728 0.000 1.075 36 T CA -0.476 61.291 62.100 -0.554 0.000 1.005 36 T CB 1.702 70.254 68.868 -0.526 0.000 1.136 36 T HN 1.221 nan 8.240 nan 0.000 0.498 37 S N 0.382 115.533 115.700 -0.914 0.000 2.565 37 S HA 0.613 5.080 4.470 -0.005 0.000 0.274 37 S C -2.305 172.036 174.600 -0.431 0.000 1.144 37 S CA -0.827 57.003 58.200 -0.616 0.000 0.849 37 S CB 1.495 64.408 63.200 -0.477 0.000 1.103 37 S HN 1.109 nan 8.310 nan 0.000 0.455 38 L N 4.467 125.563 121.223 -0.212 0.000 2.333 38 L HA 0.753 5.090 4.340 -0.005 0.000 0.280 38 L C -1.493 175.345 176.870 -0.054 0.000 1.004 38 L CA -0.413 54.356 54.840 -0.119 0.000 0.820 38 L CB 1.232 43.230 42.059 -0.103 0.000 1.247 38 L HN 0.606 nan 8.230 nan 0.000 0.416 39 I N 3.689 124.256 120.570 -0.005 0.000 2.530 39 I HA 0.531 4.698 4.170 -0.005 0.000 0.297 39 I C 0.250 176.374 176.117 0.012 0.000 1.011 39 I CA -0.313 61.007 61.300 0.033 0.000 1.107 39 I CB 1.821 39.882 38.000 0.101 0.000 1.285 39 I HN 0.749 nan 8.210 nan 0.000 0.436 40 T N 2.627 117.188 114.554 0.012 0.000 2.908 40 T HA 0.739 5.086 4.350 -0.005 0.000 0.290 40 T C -0.715 173.998 174.700 0.021 0.000 1.034 40 T CA -0.721 61.385 62.100 0.009 0.000 1.010 40 T CB 2.639 71.504 68.868 -0.003 0.000 1.068 40 T HN 0.485 nan 8.240 nan 0.000 0.481 41 Q N 0.958 120.773 119.800 0.026 0.000 2.263 41 Q HA 0.417 4.754 4.340 -0.005 0.000 0.262 41 Q C -1.261 174.743 176.000 0.007 0.000 0.984 41 Q CA -0.472 55.344 55.803 0.021 0.000 0.813 41 Q CB 1.911 30.674 28.738 0.042 0.000 1.299 41 Q HN 0.811 nan 8.270 nan 0.000 0.428 42 R N 4.191 124.668 120.500 -0.038 0.000 2.297 42 R HA 0.629 4.966 4.340 -0.005 0.000 0.308 42 R C -0.834 175.377 176.300 -0.148 0.000 1.029 42 R CA -0.269 55.769 56.100 -0.104 0.000 0.929 42 R CB 0.632 30.799 30.300 -0.223 0.000 1.046 42 R HN 0.747 nan 8.270 nan 0.000 0.461 43 I N 4.020 124.504 120.570 -0.143 0.000 2.466 43 I HA 0.194 4.361 4.170 -0.005 0.000 0.289 43 I C -0.189 175.833 176.117 -0.158 0.000 1.026 43 I CA -0.844 60.395 61.300 -0.102 0.000 1.078 43 I CB 1.959 39.965 38.000 0.009 0.000 1.249 43 I HN 0.561 nan 8.210 nan 0.000 0.429 44 H N 6.055 125.171 119.070 0.078 0.000 2.855 44 H HA 0.596 5.149 4.556 -0.005 0.000 0.238 44 H C -0.206 175.176 175.328 0.091 0.000 1.847 44 H CA -0.081 56.025 56.048 0.096 0.000 1.368 44 H CB 0.170 29.956 29.762 0.041 0.000 1.758 44 H HN 0.688 nan 8.280 nan 0.000 0.546 45 A N 2.642 125.549 122.820 0.145 0.000 2.612 45 A HA 0.546 4.863 4.320 -0.005 0.000 0.293 45 A C -2.900 174.742 177.584 0.096 0.000 1.075 45 A CA -1.700 50.403 52.037 0.109 0.000 0.680 45 A CB 1.600 20.646 19.000 0.077 0.000 1.279 45 A HN 0.086 nan 8.150 nan 0.000 0.411 46 P HA 0.353 nan 4.420 nan 0.000 0.272 46 P C 0.823 178.156 177.300 0.054 0.000 1.223 46 P CA 0.521 63.654 63.100 0.055 0.000 0.784 46 P CB 0.916 32.642 31.700 0.043 0.000 0.923 47 A N 1.974 124.816 122.820 0.038 0.000 2.015 47 A HA -0.152 4.165 4.320 -0.005 0.000 0.219 47 A C 2.015 179.651 177.584 0.088 0.000 1.163 47 A CA 1.998 54.065 52.037 0.051 0.000 0.646 47 A CB -1.670 17.327 19.000 -0.004 0.000 0.806 47 A HN 0.606 nan 8.150 nan 0.000 0.448 48 S N -0.800 114.938 115.700 0.063 0.000 2.507 48 S HA -0.037 4.430 4.470 -0.005 0.000 0.235 48 S C 1.437 176.092 174.600 0.093 0.000 0.988 48 S CA 1.316 59.568 58.200 0.086 0.000 0.944 48 S CB -0.309 62.920 63.200 0.048 0.000 0.762 48 S HN 0.248 nan 8.310 nan 0.000 0.526 49 V N 0.527 120.485 119.914 0.073 0.000 2.922 49 V HA 0.080 4.197 4.120 -0.005 0.000 0.242 49 V C 2.475 178.592 176.094 0.039 0.000 1.094 49 V CA 0.754 63.082 62.300 0.047 0.000 1.106 49 V CB -0.138 31.706 31.823 0.035 0.000 0.799 49 V HN 0.404 nan 8.190 nan 0.000 0.474 50 V N 0.008 119.960 119.914 0.064 0.000 2.307 50 V HA -0.280 3.837 4.120 -0.005 0.000 0.245 50 V C 2.137 178.271 176.094 0.067 0.000 1.045 50 V CA 2.468 64.798 62.300 0.050 0.000 1.024 50 V CB -0.728 31.141 31.823 0.076 0.000 0.651 50 V HN 0.789 nan 8.190 nan 0.000 0.449 51 W N 2.009 123.271 121.300 -0.063 0.000 2.335 51 W HA -0.145 4.512 4.660 -0.005 0.000 0.311 51 W C -0.586 175.885 176.519 -0.079 0.000 1.213 51 W CA 1.802 59.107 57.345 -0.068 0.000 1.274 51 W CB -1.399 28.034 29.460 -0.046 0.000 1.148 51 W HN 0.348 nan 8.180 nan 0.000 0.498 52 P HA -0.185 nan 4.420 nan 0.000 0.218 52 P C 1.880 178.991 177.300 -0.315 0.000 1.148 52 P CA 1.781 64.695 63.100 -0.311 0.000 0.822 52 P CB -0.400 31.239 31.700 -0.103 0.000 0.784 53 L N -1.396 119.665 121.223 -0.271 0.000 2.012 53 L HA -0.183 4.154 4.340 -0.005 0.000 0.210 53 L C 2.382 178.926 176.870 -0.544 0.000 1.073 53 L CA 1.565 56.218 54.840 -0.312 0.000 0.748 53 L CB -0.797 41.088 42.059 -0.291 0.000 0.891 53 L HN -0.076 nan 8.230 nan 0.000 0.431 54 I N -0.843 119.331 120.570 -0.661 0.000 2.353 54 I HA -0.221 3.946 4.170 -0.005 0.000 0.248 54 I C 2.677 178.502 176.117 -0.486 0.000 1.119 54 I CA 0.696 61.598 61.300 -0.664 0.000 1.417 54 I CB -0.142 37.606 38.000 -0.421 0.000 1.078 54 I HN 0.160 nan 8.210 nan 0.000 0.421 55 R N 1.623 121.659 120.500 -0.773 0.000 2.148 55 R HA -0.081 4.256 4.340 -0.005 0.000 0.223 55 R C 1.217 177.342 176.300 -0.291 0.000 1.088 55 R CA 0.718 56.364 56.100 -0.756 0.000 0.985 55 R CB -0.344 29.221 30.300 -1.225 0.000 0.880 55 R HN -0.001 nan 8.270 nan 0.000 0.451 56 R N 0.792 121.170 120.500 -0.204 0.000 2.609 56 R HA 0.014 4.351 4.340 -0.005 0.000 0.271 56 R C 0.310 176.637 176.300 0.045 0.000 1.403 56 R CA -0.044 56.026 56.100 -0.050 0.000 1.138 56 R CB -1.119 29.160 30.300 -0.034 0.000 1.142 56 R HN 0.173 nan 8.270 nan 0.000 0.559 57 F N 2.181 122.079 119.950 -0.087 0.000 2.216 57 F HA -0.167 4.357 4.527 -0.005 0.000 0.300 57 F C 1.451 177.213 175.800 -0.063 0.000 1.085 57 F CA 2.056 60.013 58.000 -0.072 0.000 1.326 57 F CB 0.169 39.130 39.000 -0.064 0.000 1.027 57 F HN 0.667 nan 8.300 nan 0.000 0.497 58 D N -1.377 119.004 120.400 -0.031 0.000 2.363 58 D HA -0.113 4.524 4.640 -0.005 0.000 0.226 58 D C 0.316 176.538 176.300 -0.129 0.000 1.020 58 D CA 0.413 54.346 54.000 -0.111 0.000 0.892 58 D CB -1.189 39.599 40.800 -0.020 0.000 0.900 58 D HN 0.441 nan 8.370 nan 0.000 0.531 59 N N 0.251 118.888 118.700 -0.104 0.000 2.679 59 N HA 0.132 4.869 4.740 -0.005 0.000 0.302 59 N C -1.994 173.449 175.510 -0.111 0.000 1.941 59 N CA -1.323 51.681 53.050 -0.078 0.000 0.875 59 N CB 1.082 39.573 38.487 0.006 0.000 1.278 59 N HN -0.096 nan 8.380 nan 0.000 0.490 60 P HA -0.161 nan 4.420 nan 0.000 0.223 60 P C 1.067 177.973 177.300 -0.657 0.000 1.151 60 P CA 0.855 63.594 63.100 -0.601 0.000 0.787 60 P CB 0.343 31.700 31.700 -0.572 0.000 0.788 61 E N 1.362 121.350 120.200 -0.353 0.000 2.204 61 E HA -0.185 4.162 4.350 -0.005 0.000 0.195 61 E C 1.868 178.316 176.600 -0.253 0.000 0.990 61 E CA 0.816 57.047 56.400 -0.281 0.000 0.821 61 E CB -0.229 29.369 29.700 -0.170 0.000 0.750 61 E HN 0.246 nan 8.360 nan 0.000 0.477 62 R N -0.566 119.831 120.500 -0.171 0.000 2.193 62 R HA -0.156 4.181 4.340 -0.005 0.000 0.229 62 R C 1.340 177.630 176.300 -0.016 0.000 1.110 62 R CA 1.585 57.650 56.100 -0.060 0.000 0.988 62 R CB -0.178 30.134 30.300 0.021 0.000 0.871 62 R HN 0.415 nan 8.270 nan 0.000 0.458 63 Y N -1.956 118.245 120.300 -0.166 0.000 2.672 63 Y HA 0.478 5.025 4.550 -0.005 0.000 0.252 63 Y C -0.443 175.331 175.900 -0.211 0.000 1.132 63 Y CA -0.932 57.066 58.100 -0.170 0.000 1.228 63 Y CB 0.404 38.799 38.460 -0.109 0.000 1.310 63 Y HN -0.320 nan 8.280 nan 0.000 0.549 64 K N 1.150 121.224 120.400 -0.544 0.000 2.375 64 K HA 0.356 4.673 4.320 -0.005 0.000 0.249 64 K C -0.957 175.382 176.600 -0.435 0.000 0.942 64 K CA -0.919 55.105 56.287 -0.438 0.000 0.806 64 K CB 1.769 34.016 32.500 -0.423 0.000 1.227 64 K HN 0.129 nan 8.250 nan 0.000 0.430 65 H N 1.013 119.959 119.070 -0.208 0.000 2.508 65 H HA 0.181 4.735 4.556 -0.005 0.000 0.358 65 H C 0.226 175.405 175.328 -0.249 0.000 1.212 65 H CA 0.077 55.879 56.048 -0.410 0.000 1.356 65 H CB 0.429 29.736 29.762 -0.758 0.000 1.525 65 H HN 0.611 nan 8.280 nan 0.000 0.578 66 F N -2.038 117.949 119.950 0.061 0.000 2.884 66 F HA -0.222 4.304 4.527 -0.003 0.000 0.294 66 F C -0.016 175.755 175.800 -0.048 0.000 0.723 66 F CA 0.007 58.007 58.000 -0.000 0.000 1.294 66 F CB -2.215 36.783 39.000 -0.003 0.000 1.551 66 F HN 0.107 nan 8.300 nan 0.000 0.363 67 V N 0.908 120.832 119.914 0.016 0.000 2.407 67 V HA 0.206 4.323 4.120 -0.005 0.000 0.278 67 V C 1.183 177.255 176.094 -0.037 0.000 1.037 67 V CA -0.194 62.082 62.300 -0.040 0.000 0.900 67 V CB 1.792 33.538 31.823 -0.128 0.000 0.983 67 V HN 0.310 nan 8.190 nan 0.000 0.459 68 K N 4.064 124.450 120.400 -0.024 0.000 2.244 68 K HA 0.277 4.594 4.320 -0.005 0.000 0.200 68 K C 0.838 177.417 176.600 -0.035 0.000 1.052 68 K CA 0.271 56.546 56.287 -0.020 0.000 0.980 68 K CB 0.512 33.010 32.500 -0.003 0.000 0.838 68 K HN 0.635 nan 8.250 nan 0.000 0.481 69 R N -0.450 120.022 120.500 -0.048 0.000 2.664 69 R HA 0.286 4.623 4.340 -0.005 0.000 0.266 69 R C -2.297 173.958 176.300 -0.075 0.000 1.046 69 R CA -0.731 55.337 56.100 -0.053 0.000 0.885 69 R CB 1.971 32.249 30.300 -0.036 0.000 1.254 69 R HN 0.195 nan 8.270 nan 0.000 0.465 70 C N 3.503 122.753 119.300 -0.083 0.000 2.782 70 C HA 0.771 5.228 4.460 -0.005 0.000 0.328 70 C C -1.569 173.371 174.990 -0.084 0.000 1.145 70 C CA -0.467 58.486 59.018 -0.108 0.000 1.358 70 C CB 1.368 29.008 27.740 -0.166 0.000 1.841 70 C HN 1.006 nan 8.230 nan 0.000 0.477 71 R N 5.075 125.530 120.500 -0.074 0.000 2.680 71 R HA 0.661 4.998 4.340 -0.005 0.000 0.269 71 R C -1.798 174.483 176.300 -0.031 0.000 1.026 71 R CA -0.943 55.130 56.100 -0.046 0.000 0.889 71 R CB 0.902 31.186 30.300 -0.026 0.000 1.241 71 R HN 0.630 nan 8.270 nan 0.000 0.463 72 L N 3.479 124.701 121.223 -0.002 0.000 2.367 72 L HA 0.258 4.595 4.340 -0.005 0.000 0.275 72 L C 1.454 178.345 176.870 0.036 0.000 1.129 72 L CA -0.272 54.592 54.840 0.039 0.000 0.839 72 L CB 0.949 43.047 42.059 0.065 0.000 1.133 72 L HN 0.762 nan 8.230 nan 0.000 0.453 73 I N -0.457 120.142 120.570 0.048 0.000 3.941 73 I HA 0.174 4.341 4.170 -0.005 0.000 0.321 73 I C 0.571 176.716 176.117 0.047 0.000 1.284 73 I CA -0.022 61.303 61.300 0.041 0.000 1.226 73 I CB 0.512 38.536 38.000 0.040 0.000 1.045 73 I HN 0.564 nan 8.210 nan 0.000 0.420 74 S N 0.053 115.790 115.700 0.062 0.000 2.537 74 S HA 0.777 5.244 4.470 -0.005 0.000 0.271 74 S C -0.163 174.473 174.600 0.059 0.000 1.148 74 S CA -0.132 58.100 58.200 0.054 0.000 0.868 74 S CB 1.424 64.654 63.200 0.051 0.000 1.115 74 S HN 1.157 nan 8.310 nan 0.000 0.461 75 G N 1.410 110.235 108.800 0.041 0.000 2.796 75 G HA2 0.025 3.982 3.960 -0.005 0.000 0.571 75 G HA3 0.025 3.982 3.960 -0.005 0.000 0.571 75 G C -0.402 174.521 174.900 0.038 0.000 1.370 75 G CA 0.358 45.478 45.100 0.034 0.000 0.856 75 G HN 1.106 nan 8.290 nan 0.000 0.538 76 D N -0.737 119.681 120.400 0.030 0.000 2.527 76 D HA 0.479 5.116 4.640 -0.005 0.000 0.224 76 D C 1.507 177.829 176.300 0.036 0.000 1.217 76 D CA 1.648 55.666 54.000 0.029 0.000 0.819 76 D CB -0.080 40.730 40.800 0.016 0.000 1.061 76 D HN 1.887 nan 8.370 nan 0.000 0.515 77 G N 0.119 108.945 108.800 0.043 0.000 2.296 77 G HA2 -0.163 3.794 3.960 -0.005 0.000 0.188 77 G HA3 -0.163 3.794 3.960 -0.005 0.000 0.188 77 G C 0.050 174.935 174.900 -0.024 0.000 1.000 77 G CA -0.212 44.919 45.100 0.052 0.000 0.672 77 G HN 0.261 nan 8.290 nan 0.000 0.483 78 D N 0.270 120.640 120.400 -0.049 0.000 2.478 78 D HA 0.512 5.149 4.640 -0.005 0.000 0.263 78 D C 1.264 177.482 176.300 -0.137 0.000 1.153 78 D CA 0.249 54.200 54.000 -0.082 0.000 1.038 78 D CB 1.306 42.078 40.800 -0.047 0.000 1.120 78 D HN 0.751 nan 8.370 nan 0.000 0.564 79 V N -1.916 117.921 119.914 -0.128 0.000 2.720 79 V HA 0.377 4.494 4.120 -0.005 0.000 0.307 79 V C 1.322 177.361 176.094 -0.091 0.000 1.071 79 V CA 0.568 62.790 62.300 -0.130 0.000 1.199 79 V CB 0.052 31.827 31.823 -0.081 0.000 0.900 79 V HN 0.918 nan 8.190 nan 0.000 0.494 80 G N 2.541 111.284 108.800 -0.095 0.000 2.232 80 G HA2 -0.225 3.732 3.960 -0.005 0.000 0.226 80 G HA3 -0.225 3.732 3.960 -0.005 0.000 0.226 80 G C 0.413 175.291 174.900 -0.037 0.000 0.996 80 G CA 0.076 45.152 45.100 -0.040 0.000 0.626 80 G HN 1.218 nan 8.290 nan 0.000 0.509 81 S N -0.122 115.522 115.700 -0.093 0.000 2.568 81 S HA 0.470 4.937 4.470 -0.005 0.000 0.282 81 S C 0.297 174.961 174.600 0.107 0.000 1.338 81 S CA 0.271 58.468 58.200 -0.005 0.000 1.045 81 S CB 1.992 65.198 63.200 0.010 0.000 0.873 81 S HN 0.881 nan 8.310 nan 0.000 0.516 82 V N 4.052 124.084 119.914 0.197 0.000 2.487 82 V HA 0.479 4.596 4.120 -0.005 0.000 0.298 82 V C 0.126 176.361 176.094 0.235 0.000 1.028 82 V CA -0.891 61.560 62.300 0.252 0.000 0.860 82 V CB 1.502 33.415 31.823 0.150 0.000 0.991 82 V HN 0.904 nan 8.190 nan 0.000 0.427 83 R N 2.906 123.537 120.500 0.219 0.000 2.604 83 R HA 0.710 5.047 4.340 -0.005 0.000 0.287 83 R C -0.775 175.513 176.300 -0.021 0.000 0.970 83 R CA -0.750 55.349 56.100 -0.002 0.000 0.946 83 R CB 2.171 32.288 30.300 -0.305 0.000 1.127 83 R HN 0.620 nan 8.270 nan 0.000 0.473 84 E N 2.198 122.378 120.200 -0.033 0.000 2.109 84 E HA 0.239 4.586 4.350 -0.005 0.000 0.278 84 E C -0.984 175.576 176.600 -0.068 0.000 0.954 84 E CA -0.825 55.560 56.400 -0.025 0.000 0.779 84 E CB 2.191 31.890 29.700 -0.001 0.000 1.093 84 E HN 0.317 nan 8.360 nan 0.000 0.401 85 V N 3.377 123.245 119.914 -0.077 0.000 2.398 85 V HA 0.231 4.348 4.120 -0.005 0.000 0.286 85 V C 0.116 176.173 176.094 -0.062 0.000 1.026 85 V CA -0.662 61.575 62.300 -0.105 0.000 0.868 85 V CB 1.734 33.464 31.823 -0.155 0.000 0.982 85 V HN 0.640 nan 8.190 nan 0.000 0.443 86 T N 4.921 119.443 114.554 -0.053 0.000 2.744 86 T HA 0.562 4.909 4.350 -0.005 0.000 0.291 86 T C -0.197 174.488 174.700 -0.025 0.000 0.957 86 T CA -0.216 61.868 62.100 -0.028 0.000 1.002 86 T CB 1.257 70.114 68.868 -0.019 0.000 0.919 86 T HN 0.372 nan 8.240 nan 0.000 0.468 87 V N 5.080 124.986 119.914 -0.013 0.000 2.628 87 V HA 0.612 4.729 4.120 -0.005 0.000 0.306 87 V C 0.096 176.204 176.094 0.023 0.000 1.045 87 V CA -1.083 61.219 62.300 0.004 0.000 0.905 87 V CB 1.707 33.515 31.823 -0.026 0.000 0.997 87 V HN 0.848 nan 8.190 nan 0.000 0.436 88 I N 1.923 122.534 120.570 0.069 0.000 2.707 88 I HA 0.996 5.163 4.170 -0.005 0.000 0.309 88 I C 0.184 176.308 176.117 0.013 0.000 1.001 88 I CA -0.095 61.242 61.300 0.062 0.000 1.129 88 I CB 2.090 40.151 38.000 0.102 0.000 1.308 88 I HN 0.744 nan 8.210 nan 0.000 0.466 89 S N 1.673 117.359 115.700 -0.024 0.000 2.815 89 S HA 0.503 4.970 4.470 -0.005 0.000 0.296 89 S C 0.737 175.305 174.600 -0.052 0.000 1.224 89 S CA -0.255 57.883 58.200 -0.104 0.000 0.938 89 S CB 0.558 63.682 63.200 -0.127 0.000 1.285 89 S HN 0.961 nan 8.310 nan 0.000 0.549 90 G N -0.044 108.715 108.800 -0.069 0.000 2.471 90 G HA2 0.196 4.153 3.960 -0.005 0.000 0.219 90 G HA3 0.196 4.153 3.960 -0.005 0.000 0.219 90 G C 0.414 175.294 174.900 -0.033 0.000 1.125 90 G CA 0.476 45.551 45.100 -0.043 0.000 0.775 90 G HN 0.520 nan 8.290 nan 0.000 0.548 91 L N 0.219 121.419 121.223 -0.038 0.000 2.431 91 L HA 0.376 4.713 4.340 -0.005 0.000 0.260 91 L C -1.934 174.927 176.870 -0.014 0.000 1.098 91 L CA -2.201 52.623 54.840 -0.026 0.000 0.800 91 L CB 1.197 43.239 42.059 -0.029 0.000 1.210 91 L HN -0.134 nan 8.230 nan 0.000 0.465 92 P HA 0.043 nan 4.420 nan 0.000 0.269 92 P C -0.893 176.409 177.300 0.003 0.000 1.217 92 P CA -0.314 62.785 63.100 -0.001 0.000 0.783 92 P CB 0.425 32.125 31.700 -0.000 0.000 0.898 93 A N 2.076 124.900 122.820 0.007 0.000 2.565 93 A HA 0.404 4.721 4.320 -0.005 0.000 0.237 93 A C 0.510 178.102 177.584 0.013 0.000 1.053 93 A CA 0.615 52.657 52.037 0.010 0.000 0.755 93 A CB -0.668 18.338 19.000 0.010 0.000 0.980 93 A HN 0.572 nan 8.150 nan 0.000 0.506 94 S N 0.932 116.643 115.700 0.017 0.000 2.632 94 S HA 0.787 5.254 4.470 -0.005 0.000 0.289 94 S C -0.436 174.187 174.600 0.037 0.000 1.115 94 S CA -0.642 57.579 58.200 0.035 0.000 0.889 94 S CB 1.657 64.890 63.200 0.056 0.000 1.116 94 S HN 0.703 nan 8.310 nan 0.000 0.486 95 T N 1.822 116.414 114.554 0.062 0.000 2.794 95 T HA 0.599 4.946 4.350 -0.005 0.000 0.280 95 T C -0.394 174.367 174.700 0.101 0.000 0.987 95 T CA -0.443 61.690 62.100 0.055 0.000 0.993 95 T CB 1.375 70.271 68.868 0.046 0.000 0.939 95 T HN 0.653 nan 8.240 nan 0.000 0.449 96 S N 2.531 118.251 115.700 0.033 0.000 2.438 96 S HA 0.451 4.918 4.470 -0.005 0.000 0.316 96 S C -0.135 174.499 174.600 0.057 0.000 1.084 96 S CA -0.653 57.557 58.200 0.017 0.000 1.107 96 S CB 0.236 63.365 63.200 -0.118 0.000 0.981 96 S HN 0.659 nan 8.310 nan 0.000 0.466 97 T N 5.527 120.161 114.554 0.133 0.000 2.744 97 T HA 0.400 4.747 4.350 -0.005 0.000 0.291 97 T C -0.550 174.250 174.700 0.168 0.000 0.957 97 T CA -0.479 61.694 62.100 0.122 0.000 1.002 97 T CB 0.678 69.622 68.868 0.126 0.000 0.919 97 T HN 0.651 nan 8.240 nan 0.000 0.468 98 E N 2.046 122.347 120.200 0.168 0.000 2.248 98 E HA 0.473 4.820 4.350 -0.005 0.000 0.267 98 E C -0.500 176.345 176.600 0.407 0.000 0.877 98 E CA -0.871 55.704 56.400 0.291 0.000 0.759 98 E CB 2.556 32.364 29.700 0.179 0.000 1.182 98 E HN 0.343 nan 8.360 nan 0.000 0.418 99 R N 2.590 123.353 120.500 0.439 0.000 2.562 99 R HA 0.349 4.686 4.340 -0.005 0.000 0.298 99 R C -1.162 175.289 176.300 0.250 0.000 0.961 99 R CA -0.947 55.347 56.100 0.323 0.000 0.881 99 R CB 0.916 31.331 30.300 0.192 0.000 1.159 99 R HN 0.356 nan 8.270 nan 0.000 0.450 100 L N 4.484 125.589 121.223 -0.196 0.000 2.385 100 L HA 0.157 4.494 4.340 -0.005 0.000 0.281 100 L C 0.513 177.323 176.870 -0.100 0.000 1.106 100 L CA 0.698 55.281 54.840 -0.427 0.000 0.856 100 L CB 0.909 42.291 42.059 -1.129 0.000 1.186 100 L HN 0.756 nan 8.230 nan 0.000 0.453 101 E N 4.600 124.840 120.200 0.066 0.000 2.166 101 E HA 0.101 4.448 4.350 -0.005 0.000 0.192 101 E C -0.525 176.194 176.600 0.198 0.000 0.967 101 E CA 0.607 57.080 56.400 0.121 0.000 0.840 101 E CB 0.495 30.284 29.700 0.147 0.000 0.795 101 E HN 0.501 nan 8.360 nan 0.000 0.470 102 F N 0.037 120.000 119.950 0.022 0.000 2.635 102 F HA 0.376 4.900 4.527 -0.005 0.000 0.314 102 F C -1.773 174.062 175.800 0.058 0.000 1.119 102 F CA -0.814 57.208 58.000 0.036 0.000 1.000 102 F CB 1.382 40.410 39.000 0.047 0.000 1.278 102 F HN -0.374 nan 8.300 nan 0.000 0.446 103 V N 4.821 124.298 119.914 -0.729 0.000 2.686 103 V HA 0.396 4.513 4.120 -0.005 0.000 0.306 103 V C -1.626 174.020 176.094 -0.747 0.000 1.065 103 V CA -0.661 61.344 62.300 -0.492 0.000 0.894 103 V CB 1.986 33.729 31.823 -0.134 0.000 1.004 103 V HN 0.709 nan 8.190 nan 0.000 0.424 104 D N 2.866 122.996 120.400 -0.451 0.000 2.462 104 D HA 0.290 4.927 4.640 -0.005 0.000 0.245 104 D C 0.119 176.324 176.300 -0.159 0.000 1.122 104 D CA -0.293 53.559 54.000 -0.247 0.000 0.864 104 D CB 1.891 42.656 40.800 -0.059 0.000 1.098 104 D HN 0.498 nan 8.370 nan 0.000 0.541 105 D N 1.952 122.313 120.400 -0.064 0.000 2.264 105 D HA -0.101 4.536 4.640 -0.005 0.000 0.208 105 D C 0.988 177.118 176.300 -0.284 0.000 0.966 105 D CA 0.729 54.700 54.000 -0.047 0.000 0.864 105 D CB 0.558 41.429 40.800 0.118 0.000 0.933 105 D HN 0.500 nan 8.370 nan 0.000 0.499 106 D N -0.464 119.808 120.400 -0.212 0.000 2.162 106 D HA -0.062 4.575 4.640 -0.005 0.000 0.205 106 D C 1.752 177.820 176.300 -0.386 0.000 0.964 106 D CA 0.735 54.574 54.000 -0.267 0.000 0.847 106 D CB -0.133 40.539 40.800 -0.213 0.000 0.988 106 D HN 0.404 nan 8.370 nan 0.000 0.480 107 H N 0.515 119.428 119.070 -0.261 0.000 2.548 107 H HA 0.199 4.752 4.556 -0.005 0.000 0.268 107 H C 0.167 175.215 175.328 -0.467 0.000 0.975 107 H CA 0.287 56.180 56.048 -0.258 0.000 1.195 107 H CB 0.549 30.242 29.762 -0.116 0.000 1.397 107 H HN 0.065 nan 8.280 nan 0.000 0.572 108 R N 0.149 120.223 120.500 -0.711 0.000 3.201 108 R HA -0.111 4.226 4.340 -0.005 0.000 0.254 108 R C -1.208 174.610 176.300 -0.804 0.000 0.978 108 R CA 0.063 55.278 56.100 -1.475 0.000 0.661 108 R CB -1.956 27.638 30.300 -1.176 0.000 1.170 108 R HN -0.048 nan 8.270 nan 0.000 0.430 109 V N 1.642 121.291 119.914 -0.442 0.000 2.656 109 V HA 0.659 4.776 4.120 -0.005 0.000 0.307 109 V C -0.040 176.218 176.094 0.274 0.000 1.051 109 V CA -0.807 61.444 62.300 -0.080 0.000 0.893 109 V CB 2.229 33.812 31.823 -0.401 0.000 0.999 109 V HN 0.318 nan 8.190 nan 0.000 0.426 110 L N 3.531 124.975 121.223 0.369 0.000 2.436 110 L HA 0.783 5.120 4.340 -0.005 0.000 0.268 110 L C -0.592 176.485 176.870 0.344 0.000 0.974 110 L CA 0.212 55.272 54.840 0.366 0.000 0.826 110 L CB 2.310 44.569 42.059 0.332 0.000 1.291 110 L HN 0.698 nan 8.230 nan 0.000 0.406 111 S N 4.261 120.169 115.700 0.348 0.000 2.521 111 S HA 0.774 5.241 4.470 -0.005 0.000 0.295 111 S C -1.037 173.760 174.600 0.328 0.000 1.098 111 S CA -0.475 57.892 58.200 0.278 0.000 0.999 111 S CB 1.508 64.840 63.200 0.219 0.000 1.034 111 S HN 0.522 nan 8.310 nan 0.000 0.483 112 F N 0.845 120.907 119.950 0.188 0.000 2.629 112 F HA 0.883 5.406 4.527 -0.005 0.000 0.316 112 F C -0.735 175.171 175.800 0.177 0.000 1.081 112 F CA -1.275 56.852 58.000 0.211 0.000 0.954 112 F CB 1.398 40.621 39.000 0.373 0.000 1.337 112 F HN 0.604 nan 8.300 nan 0.000 0.474 113 R N 1.277 121.967 120.500 0.316 0.000 2.771 113 R HA 0.787 5.124 4.340 -0.005 0.000 0.274 113 R C -2.176 174.343 176.300 0.365 0.000 0.987 113 R CA -1.099 55.101 56.100 0.167 0.000 0.908 113 R CB 1.809 32.170 30.300 0.102 0.000 1.213 113 R HN 0.602 nan 8.270 nan 0.000 0.468 114 V N 2.368 122.476 119.914 0.323 0.000 2.488 114 V HA 0.172 4.289 4.120 -0.005 0.000 0.277 114 V C -0.027 176.219 176.094 0.253 0.000 1.046 114 V CA -0.512 61.985 62.300 0.327 0.000 0.986 114 V CB 1.428 33.445 31.823 0.323 0.000 0.989 114 V HN 0.500 nan 8.190 nan 0.000 0.475 115 V N 5.568 125.620 119.914 0.231 0.000 2.350 115 V HA 0.794 4.911 4.120 -0.005 0.000 0.276 115 V C 0.766 176.957 176.094 0.162 0.000 1.028 115 V CA 0.615 63.019 62.300 0.174 0.000 0.860 115 V CB 0.320 32.232 31.823 0.148 0.000 0.990 115 V HN 1.326 nan 8.190 nan 0.000 0.453 116 G N 4.377 113.254 108.800 0.128 0.000 2.782 116 G HA2 0.123 4.080 3.960 -0.005 0.000 0.228 116 G HA3 0.123 4.080 3.960 -0.005 0.000 0.228 116 G C 0.246 175.147 174.900 0.002 0.000 1.372 116 G CA -0.335 44.806 45.100 0.068 0.000 0.862 116 G HN 1.205 nan 8.290 nan 0.000 0.547 117 G N -1.556 107.169 108.800 -0.125 0.000 2.509 117 G HA2 0.583 4.540 3.960 -0.005 0.000 0.269 117 G HA3 0.583 4.540 3.960 -0.005 0.000 0.269 117 G C 0.144 174.725 174.900 -0.532 0.000 1.416 117 G CA 0.544 45.413 45.100 -0.385 0.000 1.052 117 G HN 0.940 nan 8.290 nan 0.000 0.542 118 E N 0.070 119.973 120.200 -0.494 0.000 2.989 118 E HA 0.175 4.522 4.350 -0.005 0.000 0.207 118 E C 0.005 176.429 176.600 -0.294 0.000 0.989 118 E CA -0.477 55.715 56.400 -0.347 0.000 1.186 118 E CB -0.008 29.606 29.700 -0.143 0.000 1.141 118 E HN 0.595 nan 8.360 nan 0.000 0.454 119 H N -0.470 118.610 119.070 0.016 0.000 2.671 119 H HA 0.240 4.792 4.556 -0.006 0.000 0.372 119 H C 1.113 176.446 175.328 0.009 0.000 1.227 119 H CA -0.211 55.842 56.048 0.007 0.000 1.426 119 H CB 1.372 31.138 29.762 0.008 0.000 1.480 119 H HN 0.078 nan 8.280 nan 0.000 0.611 120 R N 0.397 120.973 120.500 0.127 0.000 2.081 120 R HA -0.005 4.332 4.340 -0.005 0.000 0.235 120 R C 0.270 176.628 176.300 0.096 0.000 1.131 120 R CA 0.711 56.850 56.100 0.065 0.000 0.960 120 R CB -0.057 30.253 30.300 0.016 0.000 0.856 120 R HN 0.528 nan 8.270 nan 0.000 0.436 121 L N 3.040 124.347 121.223 0.141 0.000 2.261 121 L HA 0.255 4.592 4.340 -0.005 0.000 0.289 121 L C -0.401 176.602 176.870 0.220 0.000 1.059 121 L CA -0.521 54.408 54.840 0.148 0.000 0.816 121 L CB 1.301 43.430 42.059 0.116 0.000 1.191 121 L HN 0.028 nan 8.230 nan 0.000 0.431 122 K N 2.975 123.488 120.400 0.187 0.000 2.098 122 K HA 0.315 4.632 4.320 -0.005 0.000 0.258 122 K C 0.266 176.983 176.600 0.195 0.000 0.973 122 K CA -0.752 55.651 56.287 0.193 0.000 0.898 122 K CB 1.077 33.646 32.500 0.115 0.000 1.057 122 K HN 0.446 nan 8.250 nan 0.000 0.447 123 N N 0.841 119.659 118.700 0.197 0.000 2.735 123 N HA -0.256 4.481 4.740 -0.005 0.000 0.248 123 N C -0.713 174.901 175.510 0.173 0.000 1.083 123 N CA 0.630 53.776 53.050 0.160 0.000 0.703 123 N CB -1.766 36.786 38.487 0.109 0.000 1.005 123 N HN 0.601 nan 8.380 nan 0.000 0.550 124 Y N 1.518 121.871 120.300 0.088 0.000 2.526 124 Y HA 0.147 4.694 4.550 -0.005 0.000 0.330 124 Y C 0.602 176.497 175.900 -0.009 0.000 1.156 124 Y CA 0.552 58.681 58.100 0.048 0.000 1.419 124 Y CB 0.525 39.001 38.460 0.026 0.000 1.250 124 Y HN -0.007 nan 8.280 nan 0.000 0.540 125 K N 3.949 124.008 120.400 -0.568 0.000 2.464 125 K HA 0.557 4.874 4.320 -0.005 0.000 0.253 125 K C -1.344 174.819 176.600 -0.728 0.000 0.933 125 K CA -1.069 54.910 56.287 -0.514 0.000 0.801 125 K CB 2.150 34.517 32.500 -0.222 0.000 1.271 125 K HN 0.488 nan 8.250 nan 0.000 0.430 126 S N 1.421 116.705 115.700 -0.694 0.000 2.547 126 S HA 0.618 5.085 4.470 -0.005 0.000 0.281 126 S C -1.420 173.079 174.600 -0.169 0.000 1.118 126 S CA -0.614 57.301 58.200 -0.474 0.000 0.947 126 S CB 1.324 64.149 63.200 -0.624 0.000 1.053 126 S HN 0.287 nan 8.310 nan 0.000 0.482 127 V N 3.866 123.796 119.914 0.026 0.000 2.531 127 V HA 0.593 4.710 4.120 -0.005 0.000 0.301 127 V C -0.402 175.857 176.094 0.276 0.000 1.034 127 V CA -0.554 61.818 62.300 0.120 0.000 0.865 127 V CB 1.893 33.731 31.823 0.024 0.000 0.995 127 V HN 0.952 nan 8.190 nan 0.000 0.424 128 T N 3.316 118.041 114.554 0.285 0.000 2.812 128 T HA 0.593 4.940 4.350 -0.005 0.000 0.282 128 T C -0.153 174.714 174.700 0.278 0.000 0.990 128 T CA -0.528 61.768 62.100 0.326 0.000 0.960 128 T CB 1.565 70.617 68.868 0.305 0.000 0.948 128 T HN 0.847 nan 8.240 nan 0.000 0.438 129 S N 1.626 117.505 115.700 0.298 0.000 2.532 129 S HA 0.826 5.293 4.470 -0.005 0.000 0.301 129 S C -0.733 173.958 174.600 0.150 0.000 1.083 129 S CA -0.766 57.533 58.200 0.167 0.000 1.025 129 S CB 1.486 64.805 63.200 0.198 0.000 1.056 129 S HN 0.427 nan 8.310 nan 0.000 0.494 130 V N 3.045 122.999 119.914 0.066 0.000 2.444 130 V HA 0.533 4.650 4.120 -0.005 0.000 0.294 130 V C -0.955 175.139 176.094 -0.000 0.000 1.022 130 V CA -0.741 61.603 62.300 0.073 0.000 0.850 130 V CB 1.367 33.266 31.823 0.127 0.000 0.992 130 V HN 0.958 nan 8.190 nan 0.000 0.426 131 N N 3.634 122.365 118.700 0.050 0.000 2.399 131 N HA 0.352 5.089 4.740 -0.005 0.000 0.284 131 N C -0.809 174.688 175.510 -0.021 0.000 1.025 131 N CA -0.540 52.506 53.050 -0.006 0.000 0.885 131 N CB 2.991 41.526 38.487 0.081 0.000 1.339 131 N HN 0.752 nan 8.380 nan 0.000 0.487 132 E N 1.836 121.930 120.200 -0.177 0.000 2.266 132 E HA 0.380 4.727 4.350 -0.005 0.000 0.277 132 E C -1.164 175.174 176.600 -0.437 0.000 1.018 132 E CA -0.393 55.901 56.400 -0.176 0.000 0.840 132 E CB 0.875 30.493 29.700 -0.135 0.000 1.082 132 E HN 0.309 nan 8.360 nan 0.000 0.395 133 F N 3.850 123.540 119.950 -0.434 0.000 2.477 133 F HA 0.276 4.800 4.527 -0.005 0.000 0.335 133 F C 0.488 176.051 175.800 -0.394 0.000 1.130 133 F CA -0.686 57.000 58.000 -0.523 0.000 0.948 133 F CB 1.206 39.591 39.000 -1.024 0.000 1.154 133 F HN 0.414 nan 8.300 nan 0.000 0.439 134 L N 3.273 124.446 121.223 -0.084 0.000 2.688 134 L HA 0.223 4.560 4.340 -0.005 0.000 0.234 134 L C -0.328 176.570 176.870 0.047 0.000 1.192 134 L CA 0.096 54.922 54.840 -0.023 0.000 0.984 134 L CB -0.859 41.178 42.059 -0.037 0.000 1.232 134 L HN 0.494 nan 8.230 nan 0.000 0.465 135 N N 0.770 119.529 118.700 0.099 0.000 2.269 135 N HA 0.383 5.120 4.740 -0.005 0.000 0.304 135 N C -0.391 175.322 175.510 0.339 0.000 1.072 135 N CA -0.313 52.845 53.050 0.180 0.000 0.802 135 N CB 2.072 40.672 38.487 0.189 0.000 1.348 135 N HN 0.011 nan 8.380 nan 0.000 0.484 136 Q N 0.207 120.173 119.800 0.277 0.000 2.169 136 Q HA 0.003 4.340 4.340 -0.005 0.000 0.217 136 Q C -0.371 175.698 176.000 0.114 0.000 0.712 136 Q CA -0.015 55.881 55.803 0.156 0.000 1.001 136 Q CB 0.314 29.125 28.738 0.123 0.000 1.361 136 Q HN 0.607 nan 8.270 nan 0.000 0.358 137 D N -0.174 120.299 120.400 0.122 0.000 2.271 137 D HA -0.102 4.535 4.640 -0.005 0.000 0.207 137 D C 0.653 176.983 176.300 0.049 0.000 0.983 137 D CA 1.711 55.748 54.000 0.062 0.000 0.878 137 D CB 0.650 41.477 40.800 0.045 0.000 0.920 137 D HN 0.288 nan 8.370 nan 0.000 0.479 138 S N -3.020 112.719 115.700 0.064 0.000 4.319 138 S HA 0.287 4.754 4.470 -0.005 0.000 0.257 138 S C 0.596 175.229 174.600 0.054 0.000 0.986 138 S CA 0.242 58.470 58.200 0.048 0.000 1.189 138 S CB 0.083 63.305 63.200 0.037 0.000 1.909 138 S HN 0.024 nan 8.310 nan 0.000 0.462 139 G N 2.249 111.077 108.800 0.045 0.000 3.332 139 G HA2 0.263 4.220 3.960 -0.005 0.000 0.242 139 G HA3 0.263 4.220 3.960 -0.005 0.000 0.242 139 G C 0.026 174.960 174.900 0.056 0.000 1.276 139 G CA 0.009 45.135 45.100 0.044 0.000 0.988 139 G HN 0.383 nan 8.290 nan 0.000 0.517 140 K N -0.097 120.350 120.400 0.079 0.000 2.087 140 K HA 0.532 4.849 4.320 -0.005 0.000 0.255 140 K C -0.076 176.607 176.600 0.139 0.000 0.988 140 K CA -0.627 55.722 56.287 0.104 0.000 0.915 140 K CB 2.278 34.846 32.500 0.113 0.000 1.043 140 K HN 0.058 nan 8.250 nan 0.000 0.457 141 V N -0.893 119.110 119.914 0.148 0.000 2.919 141 V HA 0.720 4.837 4.120 -0.005 0.000 0.316 141 V C -1.074 175.168 176.094 0.247 0.000 1.077 141 V CA -0.754 61.623 62.300 0.130 0.000 0.977 141 V CB 1.025 32.883 31.823 0.059 0.000 1.039 141 V HN 0.901 nan 8.190 nan 0.000 0.441 142 Y N -0.351 120.023 120.300 0.124 0.000 2.689 142 Y HA 0.903 5.450 4.550 -0.005 0.000 0.333 142 Y C -0.580 175.378 175.900 0.098 0.000 1.190 142 Y CA -0.879 57.257 58.100 0.061 0.000 1.063 142 Y CB 1.427 39.855 38.460 -0.052 0.000 1.294 142 Y HN 0.647 nan 8.280 nan 0.000 0.466 143 T N 1.719 116.412 114.554 0.231 0.000 2.863 143 T HA 0.619 4.966 4.350 -0.005 0.000 0.285 143 T C -1.388 173.457 174.700 0.243 0.000 1.009 143 T CA -0.696 61.513 62.100 0.182 0.000 0.989 143 T CB 1.756 70.691 68.868 0.113 0.000 1.004 143 T HN 0.589 nan 8.240 nan 0.000 0.455 144 V N 3.276 123.353 119.914 0.271 0.000 2.384 144 V HA 0.455 4.572 4.120 -0.005 0.000 0.287 144 V C -0.210 175.981 176.094 0.161 0.000 1.020 144 V CA -0.731 61.687 62.300 0.197 0.000 0.850 144 V CB 1.661 33.612 31.823 0.214 0.000 0.987 144 V HN 0.703 nan 8.190 nan 0.000 0.436 145 V N 6.664 126.645 119.914 0.111 0.000 2.427 145 V HA 0.477 4.594 4.120 -0.005 0.000 0.286 145 V C -0.117 176.024 176.094 0.078 0.000 1.034 145 V CA -0.470 61.895 62.300 0.108 0.000 0.893 145 V CB 1.567 33.450 31.823 0.100 0.000 0.982 145 V HN 0.618 nan 8.190 nan 0.000 0.452 146 L N 4.572 125.836 121.223 0.069 0.000 2.313 146 L HA 0.658 4.995 4.340 -0.005 0.000 0.283 146 L C -0.201 176.664 176.870 -0.009 0.000 1.013 146 L CA -0.292 54.509 54.840 -0.064 0.000 0.816 146 L CB 1.798 43.704 42.059 -0.255 0.000 1.236 146 L HN 0.686 nan 8.230 nan 0.000 0.419 147 E N 2.502 122.702 120.200 -0.001 0.000 2.244 147 E HA 0.409 4.756 4.350 -0.005 0.000 0.260 147 E C -1.133 175.531 176.600 0.107 0.000 0.884 147 E CA -0.439 56.042 56.400 0.135 0.000 0.777 147 E CB 1.626 31.443 29.700 0.195 0.000 1.197 147 E HN 0.626 nan 8.360 nan 0.000 0.416 148 S N 3.159 118.964 115.700 0.176 0.000 2.578 148 S HA 0.700 5.167 4.470 -0.005 0.000 0.301 148 S C -0.756 173.895 174.600 0.086 0.000 1.091 148 S CA -0.720 57.537 58.200 0.096 0.000 1.032 148 S CB 0.792 64.096 63.200 0.174 0.000 1.064 148 S HN 0.536 nan 8.310 nan 0.000 0.508 149 Y N -1.422 118.842 120.300 -0.060 0.000 2.609 149 Y HA 0.850 5.397 4.550 -0.006 0.000 0.342 149 Y C -0.511 175.285 175.900 -0.172 0.000 1.058 149 Y CA -0.974 56.993 58.100 -0.220 0.000 1.055 149 Y CB 1.436 39.746 38.460 -0.250 0.000 1.292 149 Y HN 0.737 nan 8.280 nan 0.000 0.476 150 T N 1.601 116.127 114.554 -0.046 0.000 2.893 150 T HA 0.724 5.071 4.350 -0.005 0.000 0.293 150 T C -2.103 172.671 174.700 0.123 0.000 1.027 150 T CA -0.531 61.583 62.100 0.022 0.000 0.988 150 T CB 1.393 70.249 68.868 -0.020 0.000 1.043 150 T HN 1.052 nan 8.240 nan 0.000 0.461 151 V N 3.320 123.369 119.914 0.225 0.000 3.120 151 V HA 0.475 4.592 4.120 -0.005 0.000 0.303 151 V C -1.474 174.729 176.094 0.181 0.000 1.238 151 V CA -0.879 61.570 62.300 0.250 0.000 1.008 151 V CB 2.487 34.541 31.823 0.386 0.000 1.064 151 V HN 1.017 nan 8.190 nan 0.000 0.434 152 D N 3.753 124.246 120.400 0.155 0.000 2.350 152 D HA 0.381 5.018 4.640 -0.005 0.000 0.249 152 D C 0.109 176.476 176.300 0.112 0.000 1.119 152 D CA 0.435 54.504 54.000 0.115 0.000 0.886 152 D CB 1.085 41.944 40.800 0.098 0.000 1.195 152 D HN 0.465 nan 8.370 nan 0.000 0.437 153 I N 4.112 124.736 120.570 0.089 0.000 2.436 153 I HA 0.118 4.285 4.170 -0.005 0.000 0.289 153 I C -1.873 174.279 176.117 0.058 0.000 1.083 153 I CA -1.600 59.745 61.300 0.076 0.000 1.372 153 I CB 0.415 38.452 38.000 0.062 0.000 1.408 153 I HN 0.071 nan 8.210 nan 0.000 0.516 154 P HA 0.042 nan 4.420 nan 0.000 0.269 154 P C -0.553 176.761 177.300 0.022 0.000 1.209 154 P CA -0.359 62.761 63.100 0.034 0.000 0.776 154 P CB 0.406 32.119 31.700 0.022 0.000 0.876 155 E N 1.272 121.482 120.200 0.016 0.000 2.417 155 E HA 0.202 4.549 4.350 -0.005 0.000 0.261 155 E C 1.534 178.136 176.600 0.004 0.000 1.000 155 E CA 1.266 57.673 56.400 0.011 0.000 0.919 155 E CB -0.231 29.474 29.700 0.008 0.000 0.955 155 E HN 0.797 nan 8.360 nan 0.000 0.455 156 G N 3.397 112.199 108.800 0.004 0.000 2.234 156 G HA2 -0.267 3.690 3.960 -0.005 0.000 0.235 156 G HA3 -0.267 3.690 3.960 -0.005 0.000 0.235 156 G C 0.514 175.412 174.900 -0.004 0.000 0.997 156 G CA 0.068 45.166 45.100 -0.002 0.000 0.623 156 G HN 0.482 nan 8.290 nan 0.000 0.514 157 N N 0.916 119.617 118.700 0.001 0.000 2.463 157 N HA 0.632 5.369 4.740 -0.005 0.000 0.270 157 N C 0.595 176.113 175.510 0.015 0.000 1.205 157 N CA 0.635 53.687 53.050 0.004 0.000 0.974 157 N CB 1.080 39.573 38.487 0.010 0.000 1.197 157 N HN 0.550 nan 8.380 nan 0.000 0.504 158 T N -3.405 111.161 114.554 0.019 0.000 2.952 158 T HA 0.298 4.645 4.350 -0.005 0.000 0.286 158 T C 0.939 175.662 174.700 0.039 0.000 1.024 158 T CA -0.688 61.427 62.100 0.025 0.000 1.029 158 T CB 1.610 70.490 68.868 0.021 0.000 1.094 158 T HN 0.544 nan 8.240 nan 0.000 0.515 159 E N 0.496 120.719 120.200 0.038 0.000 2.031 159 E HA -0.218 4.129 4.350 -0.005 0.000 0.193 159 E C 1.645 178.275 176.600 0.051 0.000 0.994 159 E CA 1.634 58.060 56.400 0.045 0.000 0.800 159 E CB -0.080 29.638 29.700 0.031 0.000 0.752 159 E HN 0.806 nan 8.360 nan 0.000 0.447 160 E N 0.689 120.913 120.200 0.040 0.000 2.077 160 E HA -0.174 4.173 4.350 -0.005 0.000 0.193 160 E C 1.768 178.403 176.600 0.059 0.000 0.989 160 E CA 1.543 57.968 56.400 0.041 0.000 0.800 160 E CB -0.035 29.682 29.700 0.029 0.000 0.746 160 E HN 0.302 nan 8.360 nan 0.000 0.452 161 D N -0.667 119.766 120.400 0.055 0.000 2.194 161 D HA -0.034 4.603 4.640 -0.005 0.000 0.204 161 D C 1.738 178.100 176.300 0.103 0.000 0.964 161 D CA 1.002 55.041 54.000 0.065 0.000 0.846 161 D CB -0.271 40.551 40.800 0.036 0.000 0.962 161 D HN 0.107 nan 8.370 nan 0.000 0.490 162 T N 0.712 115.328 114.554 0.104 0.000 2.708 162 T HA -0.156 4.191 4.350 -0.005 0.000 0.266 162 T C 1.851 176.673 174.700 0.203 0.000 1.037 162 T CA 1.190 63.382 62.100 0.153 0.000 1.146 162 T CB 0.007 68.953 68.868 0.130 0.000 0.865 162 T HN 0.142 nan 8.240 nan 0.000 0.435 163 K N 0.647 121.150 120.400 0.171 0.000 2.063 163 K HA -0.054 4.263 4.320 -0.005 0.000 0.208 163 K C 2.436 179.139 176.600 0.172 0.000 1.048 163 K CA 1.278 57.686 56.287 0.201 0.000 0.928 163 K CB -0.266 32.306 32.500 0.120 0.000 0.713 163 K HN 0.263 nan 8.250 nan 0.000 0.442 164 M N 0.035 119.717 119.600 0.135 0.000 2.080 164 M HA -0.203 4.274 4.480 -0.005 0.000 0.260 164 M C 1.977 178.358 176.300 0.135 0.000 1.068 164 M CA 1.752 57.122 55.300 0.117 0.000 1.109 164 M CB -0.233 32.428 32.600 0.102 0.000 1.342 164 M HN 0.252 nan 8.290 nan 0.000 0.405 165 F N 0.279 120.240 119.950 0.018 0.000 2.075 165 F HA -0.181 4.345 4.527 -0.000 0.000 0.297 165 F C 1.894 177.675 175.800 -0.032 0.000 1.113 165 F CA 1.831 59.824 58.000 -0.013 0.000 1.218 165 F CB -0.807 38.174 39.000 -0.032 0.000 0.984 165 F HN -0.085 nan 8.300 nan 0.000 0.472 166 V N 0.676 120.474 119.914 -0.195 0.000 2.343 166 V HA -0.298 3.819 4.120 -0.005 0.000 0.247 166 V C 2.135 178.059 176.094 -0.284 0.000 1.051 166 V CA 2.152 64.195 62.300 -0.429 0.000 1.036 166 V CB -0.881 30.659 31.823 -0.472 0.000 0.654 166 V HN 0.262 nan 8.190 nan 0.000 0.451 167 D N 0.192 120.592 120.400 -0.000 0.000 2.133 167 D HA -0.159 4.478 4.640 -0.005 0.000 0.195 167 D C 2.311 178.610 176.300 -0.002 0.000 0.997 167 D CA 2.023 56.081 54.000 0.098 0.000 0.840 167 D CB -0.447 40.426 40.800 0.122 0.000 0.947 167 D HN 0.415 nan 8.370 nan 0.000 0.452 168 T N 0.032 114.547 114.554 -0.064 0.000 2.737 168 T HA -0.077 4.270 4.350 -0.005 0.000 0.265 168 T C 2.228 176.868 174.700 -0.100 0.000 1.038 168 T CA 0.732 62.796 62.100 -0.060 0.000 1.144 168 T CB -0.331 68.513 68.868 -0.039 0.000 0.866 168 T HN -0.030 nan 8.240 nan 0.000 0.434 169 V N 1.258 121.018 119.914 -0.257 0.000 2.295 169 V HA -0.144 3.973 4.120 -0.005 0.000 0.246 169 V C 2.671 178.723 176.094 -0.070 0.000 1.049 169 V CA 1.297 63.468 62.300 -0.215 0.000 1.024 169 V CB -0.686 30.856 31.823 -0.469 0.000 0.648 169 V HN 0.300 nan 8.190 nan 0.000 0.447 170 V N 0.089 119.955 119.914 -0.079 0.000 2.287 170 V HA -0.290 3.827 4.120 -0.005 0.000 0.248 170 V C 2.493 178.634 176.094 0.078 0.000 1.053 170 V CA 2.396 64.718 62.300 0.037 0.000 1.027 170 V CB -0.686 31.195 31.823 0.097 0.000 0.646 170 V HN 0.527 nan 8.190 nan 0.000 0.447 171 K N 0.370 120.806 120.400 0.060 0.000 2.057 171 K HA -0.112 4.205 4.320 -0.005 0.000 0.207 171 K C 1.911 178.558 176.600 0.078 0.000 1.049 171 K CA 1.624 57.951 56.287 0.067 0.000 0.931 171 K CB -0.606 31.924 32.500 0.050 0.000 0.714 171 K HN 0.408 nan 8.250 nan 0.000 0.440 172 L N 0.698 121.969 121.223 0.080 0.000 2.046 172 L HA -0.215 4.122 4.340 -0.005 0.000 0.208 172 L C 1.905 178.891 176.870 0.194 0.000 1.077 172 L CA 1.316 56.233 54.840 0.127 0.000 0.747 172 L CB -0.590 41.538 42.059 0.115 0.000 0.896 172 L HN 0.266 nan 8.230 nan 0.000 0.432 173 N N 0.014 118.810 118.700 0.159 0.000 2.188 173 N HA -0.115 4.622 4.740 -0.005 0.000 0.184 173 N C 1.927 177.504 175.510 0.112 0.000 1.018 173 N CA 1.093 54.204 53.050 0.102 0.000 0.858 173 N CB -0.267 38.272 38.487 0.086 0.000 0.989 173 N HN 0.298 nan 8.380 nan 0.000 0.426 174 L N 1.025 122.321 121.223 0.121 0.000 2.141 174 L HA -0.148 4.189 4.340 -0.005 0.000 0.209 174 L C 2.247 179.167 176.870 0.083 0.000 1.094 174 L CA 1.038 55.943 54.840 0.110 0.000 0.763 174 L CB -0.362 41.757 42.059 0.100 0.000 0.908 174 L HN 0.207 nan 8.230 nan 0.000 0.437 175 Q N -0.073 119.777 119.800 0.083 0.000 2.124 175 Q HA -0.250 4.087 4.340 -0.005 0.000 0.202 175 Q C 2.204 178.244 176.000 0.066 0.000 0.977 175 Q CA 1.440 57.288 55.803 0.074 0.000 0.850 175 Q CB -0.071 28.715 28.738 0.081 0.000 0.901 175 Q HN 0.378 nan 8.270 nan 0.000 0.429 176 K N 0.727 121.161 120.400 0.056 0.000 2.057 176 K HA -0.173 4.144 4.320 -0.005 0.000 0.206 176 K C 2.073 178.677 176.600 0.007 0.000 1.050 176 K CA 0.745 57.017 56.287 -0.025 0.000 0.935 176 K CB -0.099 32.234 32.500 -0.279 0.000 0.715 176 K HN 0.092 nan 8.250 nan 0.000 0.439 177 L N 0.960 122.219 121.223 0.060 0.000 2.043 177 L HA -0.115 4.222 4.340 -0.005 0.000 0.212 177 L C 2.085 178.972 176.870 0.028 0.000 1.075 177 L CA 2.428 57.308 54.840 0.067 0.000 0.752 177 L CB -1.068 41.031 42.059 0.067 0.000 0.891 177 L HN 0.290 nan 8.230 nan 0.000 0.432 178 G N -1.071 107.751 108.800 0.037 0.000 2.446 178 G HA2 -0.227 3.730 3.960 -0.005 0.000 0.217 178 G HA3 -0.227 3.730 3.960 -0.005 0.000 0.217 178 G C 1.540 176.459 174.900 0.031 0.000 1.168 178 G CA 1.187 46.308 45.100 0.035 0.000 0.771 178 G HN 0.349 nan 8.290 nan 0.000 0.551 179 V N 1.639 121.569 119.914 0.027 0.000 2.287 179 V HA -0.179 3.938 4.120 -0.005 0.000 0.248 179 V C 3.348 179.445 176.094 0.005 0.000 1.053 179 V CA 2.195 64.507 62.300 0.019 0.000 1.027 179 V CB -0.974 30.859 31.823 0.016 0.000 0.646 179 V HN 0.498 nan 8.190 nan 0.000 0.447 180 A N -0.157 122.660 122.820 -0.005 0.000 1.902 180 A HA -0.088 4.229 4.320 -0.005 0.000 0.217 180 A C 2.384 179.953 177.584 -0.024 0.000 1.181 180 A CA 2.075 54.097 52.037 -0.025 0.000 0.623 180 A CB -0.745 18.239 19.000 -0.028 0.000 0.818 180 A HN 0.586 nan 8.150 nan 0.000 0.443 181 A N -0.497 122.317 122.820 -0.010 0.000 1.968 181 A HA -0.021 4.296 4.320 -0.005 0.000 0.217 181 A C 2.311 179.905 177.584 0.017 0.000 1.169 181 A CA 2.199 54.235 52.037 -0.002 0.000 0.638 181 A CB -1.031 17.975 19.000 0.010 0.000 0.812 181 A HN 0.736 nan 8.150 nan 0.000 0.446 182 T N -3.386 111.184 114.554 0.026 0.000 3.067 182 T HA 0.074 4.421 4.350 -0.005 0.000 0.257 182 T C 1.381 176.096 174.700 0.025 0.000 1.105 182 T CA 1.463 63.586 62.100 0.039 0.000 1.104 182 T CB -0.053 68.849 68.868 0.057 0.000 0.925 182 T HN 0.748 nan 8.240 nan 0.000 0.498 183 S N -0.540 115.166 115.700 0.011 0.000 2.661 183 S HA 0.643 5.110 4.470 -0.005 0.000 0.275 183 S C 0.552 175.149 174.600 -0.005 0.000 1.075 183 S CA -0.093 58.111 58.200 0.006 0.000 1.251 183 S CB 0.005 63.210 63.200 0.008 0.000 1.167 183 S HN 0.686 nan 8.310 nan 0.000 0.648 184 A N 2.604 125.412 122.820 -0.020 0.000 2.295 184 A HA 0.818 5.135 4.320 -0.005 0.000 0.318 184 A C -2.689 174.868 177.584 -0.045 0.000 1.134 184 A CA -1.628 50.386 52.037 -0.038 0.000 0.827 184 A CB -0.465 18.494 19.000 -0.067 0.000 1.136 184 A HN 0.311 nan 8.150 nan 0.000 0.493 185 P HA 0.158 nan 4.420 nan 0.000 0.267 185 P C -0.263 176.988 177.300 -0.081 0.000 1.200 185 P CA 0.368 63.460 63.100 -0.014 0.000 0.772 185 P CB 0.262 31.996 31.700 0.055 0.000 0.855 186 M N 2.214 121.804 119.600 -0.018 0.000 2.241 186 M HA 0.103 4.580 4.480 -0.005 0.000 0.335 186 M C 0.976 177.352 176.300 0.127 0.000 1.122 186 M CA 0.140 55.427 55.300 -0.022 0.000 1.164 186 M CB 0.471 33.081 32.600 0.016 0.000 1.459 186 M HN 0.492 nan 8.290 nan 0.000 0.461 187 H N -0.159 118.904 119.070 -0.012 0.000 2.274 187 H HA 0.285 4.838 4.556 -0.005 0.000 0.271 187 H C -0.398 174.921 175.328 -0.016 0.000 0.945 187 H CA 0.362 56.402 56.048 -0.014 0.000 1.200 187 H CB 0.127 29.879 29.762 -0.017 0.000 1.456 187 H HN 0.594 nan 8.280 nan 0.000 0.536 188 D N 0.490 120.958 120.400 0.115 0.000 2.268 188 D HA 0.257 4.894 4.640 -0.005 0.000 0.249 188 D C -0.634 175.681 176.300 0.025 0.000 1.008 188 D CA -0.503 53.523 54.000 0.044 0.000 0.939 188 D CB 1.796 42.601 40.800 0.008 0.000 1.170 188 D HN 0.040 nan 8.370 nan 0.000 0.468 189 D N 0.552 120.968 120.400 0.026 0.000 2.175 189 D HA 0.175 4.812 4.640 -0.005 0.000 0.248 189 D C -0.198 176.136 176.300 0.057 0.000 1.047 189 D CA -0.251 53.770 54.000 0.037 0.000 0.883 189 D CB 0.652 41.473 40.800 0.035 0.000 1.180 189 D HN 0.319 nan 8.370 nan 0.000 0.438 190 E N 0.000 120.246 120.200 0.076 0.000 2.725 190 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 190 E CA 0.000 56.483 56.400 0.138 0.000 0.976 190 E CB 0.000 29.758 29.700 0.097 0.000 0.812 190 E HN 0.000 nan 8.360 nan 0.000 0.440