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 1uhn_1_A DATA FIRST_RESID 32 DATA SEQUENCE DPELLARDTV FSVSEIEALY ELFKKISSAV IDDGLINKEE FQLALFKTNK DATA SEQUENCE KESLFADRVF DLFDTKHNGI LGFEEFARAL SVFHPNAPID DKIHFSFQLY DATA SEQUENCE DLKQQGFIER QEVKQMVVAT LAESGMNLKD TVIEDIIDKT FEEADTKHDG DATA SEQUENCE KIDKEEWRSL VLRHPSLLKN MTLQYLKDIT TTFPSFVFH 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 32 D HA 0.000 nan 4.640 nan 0.000 0.175 32 D C 0.000 176.310 176.300 0.016 0.000 2.045 32 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 32 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 33 P HA 0.007 nan 4.420 nan 0.000 0.233 33 P C 0.835 178.164 177.300 0.049 0.000 1.167 33 P CA 0.882 64.015 63.100 0.055 0.000 0.770 33 P CB 0.503 32.228 31.700 0.042 0.000 0.837 34 E N 0.225 120.443 120.200 0.030 0.000 2.106 34 E HA -0.077 4.274 4.350 0.002 0.000 0.192 34 E C 2.124 178.739 176.600 0.025 0.000 0.984 34 E CA 0.932 57.347 56.400 0.026 0.000 0.806 34 E CB -0.893 28.817 29.700 0.016 0.000 0.750 34 E HN 0.272 nan 8.360 nan 0.000 0.458 35 L N -0.125 121.111 121.223 0.021 0.000 2.093 35 L HA -0.112 4.229 4.340 0.002 0.000 0.208 35 L C 2.295 179.177 176.870 0.019 0.000 1.085 35 L CA 0.768 55.617 54.840 0.016 0.000 0.755 35 L CB -0.462 41.603 42.059 0.010 0.000 0.904 35 L HN 0.134 nan 8.230 nan 0.000 0.435 36 L N 0.075 121.314 121.223 0.026 0.000 2.027 36 L HA -0.174 4.167 4.340 0.002 0.000 0.206 36 L C 2.937 179.840 176.870 0.056 0.000 1.074 36 L CA 1.183 56.037 54.840 0.024 0.000 0.745 36 L CB -0.619 41.446 42.059 0.010 0.000 0.898 36 L HN 0.255 nan 8.230 nan 0.000 0.433 37 A N -0.117 122.745 122.820 0.070 0.000 1.933 37 A HA -0.254 4.067 4.320 0.002 0.000 0.218 37 A C 2.405 180.018 177.584 0.049 0.000 1.175 37 A CA 1.808 53.898 52.037 0.087 0.000 0.628 37 A CB -0.559 18.489 19.000 0.080 0.000 0.814 37 A HN 0.368 nan 8.150 nan 0.000 0.444 38 R N -0.328 120.190 120.500 0.030 0.000 2.062 38 R HA -0.128 4.213 4.340 0.002 0.000 0.231 38 R C 0.753 177.056 176.300 0.005 0.000 1.136 38 R CA 1.736 57.843 56.100 0.013 0.000 0.948 38 R CB -0.260 30.046 30.300 0.011 0.000 0.845 38 R HN 0.376 nan 8.270 nan 0.000 0.430 39 D N 0.202 120.608 120.400 0.009 0.000 2.349 39 D HA -0.019 4.622 4.640 0.002 0.000 0.224 39 D C 0.385 176.683 176.300 -0.003 0.000 1.029 39 D CA 0.801 54.803 54.000 0.004 0.000 0.879 39 D CB 0.526 41.331 40.800 0.008 0.000 0.906 39 D HN 0.400 nan 8.370 nan 0.000 0.528 40 T N -4.481 110.070 114.554 -0.005 0.000 2.865 40 T HA 0.264 4.615 4.350 0.002 0.000 0.294 40 T C 0.826 175.463 174.700 -0.105 0.000 1.119 40 T CA -0.693 61.381 62.100 -0.044 0.000 1.007 40 T CB 1.833 70.715 68.868 0.023 0.000 1.225 40 T HN -0.270 nan 8.240 nan 0.000 0.515 41 V N 0.199 119.954 119.914 -0.265 0.000 2.913 41 V HA 0.195 4.316 4.120 0.002 0.000 0.260 41 V C 0.414 176.294 176.094 -0.357 0.000 1.098 41 V CA 0.850 62.935 62.300 -0.359 0.000 1.121 41 V CB -1.269 30.256 31.823 -0.497 0.000 0.714 41 V HN 0.712 nan 8.190 nan 0.000 0.487 42 F N 1.163 121.079 119.950 -0.056 0.000 2.459 42 F HA 0.273 4.800 4.527 0.001 0.000 0.346 42 F C 1.188 176.983 175.800 -0.008 0.000 1.128 42 F CA 0.263 58.258 58.000 -0.009 0.000 1.268 42 F CB 0.546 39.561 39.000 0.025 0.000 1.161 42 F HN 0.124 nan 8.300 nan 0.000 0.583 43 S N 0.937 116.773 115.700 0.226 0.000 2.669 43 S HA 0.255 4.726 4.470 0.002 0.000 0.270 43 S C 0.816 175.499 174.600 0.138 0.000 1.225 43 S CA -0.979 57.301 58.200 0.133 0.000 0.991 43 S CB 1.480 64.741 63.200 0.101 0.000 0.987 43 S HN 0.426 nan 8.310 nan 0.000 0.552 44 V N 1.904 121.874 119.914 0.093 0.000 2.380 44 V HA -0.211 3.910 4.120 0.002 0.000 0.251 44 V C 2.936 179.081 176.094 0.085 0.000 1.063 44 V CA 2.490 64.838 62.300 0.081 0.000 1.055 44 V CB -1.574 30.282 31.823 0.054 0.000 0.657 44 V HN 1.055 nan 8.190 nan 0.000 0.455 45 S N -0.628 115.123 115.700 0.085 0.000 2.387 45 S HA -0.170 4.301 4.470 0.002 0.000 0.226 45 S C 1.790 176.451 174.600 0.101 0.000 1.026 45 S CA 1.235 59.485 58.200 0.083 0.000 0.972 45 S CB -0.386 62.857 63.200 0.073 0.000 0.814 45 S HN 0.694 nan 8.310 nan 0.000 0.477 46 E N 0.988 121.264 120.200 0.126 0.000 2.051 46 E HA -0.088 4.263 4.350 0.002 0.000 0.192 46 E C 1.952 178.559 176.600 0.013 0.000 0.991 46 E CA 1.259 57.732 56.400 0.122 0.000 0.799 46 E CB -0.272 29.605 29.700 0.294 0.000 0.748 46 E HN 0.404 nan 8.360 nan 0.000 0.449 47 I N 1.803 122.401 120.570 0.046 0.000 2.194 47 I HA -0.264 3.907 4.170 0.002 0.000 0.246 47 I C 2.225 178.465 176.117 0.204 0.000 1.093 47 I CA 1.477 62.833 61.300 0.093 0.000 1.355 47 I CB -1.158 36.929 38.000 0.145 0.000 1.046 47 I HN 0.152 nan 8.210 nan 0.000 0.413 48 E N 0.850 121.132 120.200 0.136 0.000 2.077 48 E HA -0.164 4.187 4.350 0.002 0.000 0.193 48 E C 2.308 179.020 176.600 0.187 0.000 0.989 48 E CA 1.480 57.952 56.400 0.119 0.000 0.800 48 E CB -0.212 29.535 29.700 0.077 0.000 0.746 48 E HN 0.488 nan 8.360 nan 0.000 0.452 49 A N 1.650 124.586 122.820 0.194 0.000 1.930 49 A HA -0.102 4.219 4.320 0.002 0.000 0.217 49 A C 2.260 180.069 177.584 0.375 0.000 1.175 49 A CA 0.731 52.943 52.037 0.292 0.000 0.627 49 A CB -0.570 18.558 19.000 0.212 0.000 0.815 49 A HN 0.169 nan 8.150 nan 0.000 0.443 50 L N -1.742 119.640 121.223 0.265 0.000 2.191 50 L HA -0.167 4.174 4.340 0.002 0.000 0.212 50 L C 2.418 179.592 176.870 0.507 0.000 1.103 50 L CA 1.593 56.617 54.840 0.306 0.000 0.769 50 L CB -0.477 41.615 42.059 0.056 0.000 0.908 50 L HN 0.645 nan 8.230 nan 0.000 0.438 51 Y N 1.014 121.424 120.300 0.182 0.000 2.293 51 Y HA -0.212 4.339 4.550 0.001 0.000 0.291 51 Y C 2.535 178.442 175.900 0.012 0.000 1.137 51 Y CA 1.325 59.322 58.100 -0.171 0.000 1.202 51 Y CB 0.119 38.273 38.460 -0.510 0.000 0.990 51 Y HN 0.177 nan 8.280 nan 0.000 0.537 52 E N -0.019 120.197 120.200 0.027 0.000 2.047 52 E HA -0.205 4.146 4.350 0.002 0.000 0.191 52 E C 2.222 178.636 176.600 -0.310 0.000 0.987 52 E CA 1.145 57.452 56.400 -0.155 0.000 0.799 52 E CB -0.828 28.824 29.700 -0.078 0.000 0.752 52 E HN 0.470 nan 8.360 nan 0.000 0.449 53 L N 0.604 121.735 121.223 -0.152 0.000 2.042 53 L HA -0.169 4.172 4.340 0.002 0.000 0.210 53 L C 2.287 179.138 176.870 -0.031 0.000 1.076 53 L CA 1.451 56.255 54.840 -0.060 0.000 0.749 53 L CB -0.616 41.657 42.059 0.358 0.000 0.893 53 L HN 0.038 nan 8.230 nan 0.000 0.432 54 F N 0.264 120.184 119.950 -0.051 0.000 2.171 54 F HA -0.219 4.309 4.527 0.001 0.000 0.300 54 F C 2.292 177.846 175.800 -0.410 0.000 1.090 54 F CA 1.844 59.696 58.000 -0.247 0.000 1.293 54 F CB -0.197 38.769 39.000 -0.056 0.000 1.013 54 F HN 0.038 nan 8.300 nan 0.000 0.486 55 K N 0.176 120.328 120.400 -0.412 0.000 2.097 55 K HA -0.155 4.166 4.320 0.002 0.000 0.205 55 K C 2.067 178.421 176.600 -0.411 0.000 1.050 55 K CA 1.573 57.596 56.287 -0.441 0.000 0.938 55 K CB -0.133 32.152 32.500 -0.357 0.000 0.718 55 K HN 0.243 nan 8.250 nan 0.000 0.442 56 K N 0.458 120.638 120.400 -0.366 0.000 2.025 56 K HA -0.076 4.245 4.320 0.002 0.000 0.207 56 K C 2.045 178.427 176.600 -0.363 0.000 1.049 56 K CA 1.063 57.172 56.287 -0.298 0.000 0.933 56 K CB -0.017 32.345 32.500 -0.229 0.000 0.714 56 K HN 0.035 nan 8.250 nan 0.000 0.438 57 I N 1.380 121.651 120.570 -0.498 0.000 2.233 57 I HA -0.199 3.972 4.170 0.002 0.000 0.243 57 I C 2.526 178.303 176.117 -0.567 0.000 1.093 57 I CA 1.491 62.454 61.300 -0.562 0.000 1.380 57 I CB -1.357 36.248 38.000 -0.659 0.000 1.067 57 I HN 0.175 nan 8.210 nan 0.000 0.413 58 S N -0.166 115.065 115.700 -0.781 0.000 2.442 58 S HA -0.068 4.403 4.470 0.002 0.000 0.236 58 S C 1.817 176.149 174.600 -0.448 0.000 1.007 58 S CA 1.152 58.916 58.200 -0.727 0.000 0.965 58 S CB -0.410 62.093 63.200 -1.161 0.000 0.773 58 S HN 0.334 nan 8.310 nan 0.000 0.504 59 S N 1.022 116.493 115.700 -0.382 0.000 2.575 59 S HA 0.495 4.965 4.470 0.002 0.000 0.215 59 S C 1.894 176.366 174.600 -0.213 0.000 0.966 59 S CA 0.275 58.321 58.200 -0.257 0.000 0.911 59 S CB 0.020 63.089 63.200 -0.217 0.000 0.780 59 S HN 0.722 nan 8.310 nan 0.000 0.514 60 A N 0.833 123.509 122.820 -0.239 0.000 2.014 60 A HA 0.109 4.430 4.320 0.002 0.000 0.218 60 A C 1.881 179.344 177.584 -0.202 0.000 1.163 60 A CA 1.175 53.102 52.037 -0.183 0.000 0.652 60 A CB -0.127 18.769 19.000 -0.173 0.000 0.808 60 A HN 0.365 nan 8.150 nan 0.000 0.449 61 V N -1.407 118.329 119.914 -0.297 0.000 2.950 61 V HA 0.315 4.436 4.120 0.002 0.000 0.231 61 V C 0.386 176.336 176.094 -0.240 0.000 1.205 61 V CA 0.427 62.492 62.300 -0.392 0.000 1.239 61 V CB 0.070 31.475 31.823 -0.697 0.000 1.050 61 V HN 0.328 nan 8.190 nan 0.000 0.498 62 I N 1.436 121.876 120.570 -0.217 0.000 2.418 62 I HA 0.344 4.515 4.170 0.002 0.000 0.287 62 I C -0.926 175.101 176.117 -0.149 0.000 1.008 62 I CA -0.336 60.873 61.300 -0.152 0.000 1.104 62 I CB 1.809 39.731 38.000 -0.131 0.000 1.264 62 I HN 0.111 nan 8.210 nan 0.000 0.438 63 D N 6.892 127.219 120.400 -0.122 0.000 2.470 63 D HA 0.042 4.683 4.640 0.002 0.000 0.226 63 D C -0.081 176.160 176.300 -0.098 0.000 1.196 63 D CA 0.160 54.087 54.000 -0.122 0.000 0.979 63 D CB 0.474 41.215 40.800 -0.099 0.000 1.059 63 D HN 0.595 nan 8.370 nan 0.000 0.515 64 D N 1.132 121.467 120.400 -0.108 0.000 2.516 64 D HA 0.124 4.765 4.640 0.002 0.000 0.241 64 D C 1.340 177.608 176.300 -0.052 0.000 1.246 64 D CA 0.160 54.118 54.000 -0.070 0.000 0.808 64 D CB -0.165 40.597 40.800 -0.063 0.000 1.147 64 D HN 0.397 nan 8.370 nan 0.000 0.527 65 G N 0.553 109.302 108.800 -0.084 0.000 2.148 65 G HA2 -0.238 3.723 3.960 0.002 0.000 0.254 65 G HA3 -0.238 3.723 3.960 0.002 0.000 0.254 65 G C -0.154 174.767 174.900 0.034 0.000 0.981 65 G CA 0.679 45.766 45.100 -0.020 0.000 0.670 65 G HN 0.424 nan 8.290 nan 0.000 0.528 66 L N -0.486 120.693 121.223 -0.074 0.000 2.350 66 L HA 0.709 5.050 4.340 0.002 0.000 0.260 66 L C 0.187 176.963 176.870 -0.157 0.000 1.015 66 L CA -1.319 53.513 54.840 -0.014 0.000 0.821 66 L CB 2.167 44.236 42.059 0.016 0.000 1.370 66 L HN -0.022 nan 8.230 nan 0.000 0.416 67 I N 2.196 122.716 120.570 -0.084 0.000 2.354 67 I HA 0.260 4.431 4.170 0.002 0.000 0.292 67 I C -0.564 175.624 176.117 0.118 0.000 0.989 67 I CA -0.524 60.717 61.300 -0.097 0.000 1.188 67 I CB 1.611 39.517 38.000 -0.156 0.000 1.342 67 I HN 0.682 nan 8.210 nan 0.000 0.457 68 N N 5.721 124.450 118.700 0.048 0.000 2.530 68 N HA 0.319 5.060 4.740 0.002 0.000 0.283 68 N C 0.311 175.749 175.510 -0.119 0.000 1.238 68 N CA -0.751 52.300 53.050 0.002 0.000 0.971 68 N CB 0.848 39.270 38.487 -0.109 0.000 1.195 68 N HN 0.307 nan 8.380 nan 0.000 0.583 69 K N -0.165 119.929 120.400 -0.510 0.000 2.097 69 K HA -0.099 4.222 4.320 0.002 0.000 0.206 69 K C 1.332 177.851 176.600 -0.136 0.000 1.049 69 K CA 1.515 57.468 56.287 -0.557 0.000 0.933 69 K CB -0.089 32.027 32.500 -0.640 0.000 0.717 69 K HN 0.603 nan 8.250 nan 0.000 0.442 70 E N 0.662 120.772 120.200 -0.149 0.000 2.110 70 E HA -0.186 4.165 4.350 0.002 0.000 0.193 70 E C 1.827 178.361 176.600 -0.108 0.000 0.988 70 E CA 1.106 57.440 56.400 -0.110 0.000 0.804 70 E CB 0.083 29.628 29.700 -0.258 0.000 0.745 70 E HN 0.335 nan 8.360 nan 0.000 0.458 71 E N -0.010 120.104 120.200 -0.143 0.000 2.106 71 E HA -0.158 4.193 4.350 0.002 0.000 0.192 71 E C 1.719 178.298 176.600 -0.035 0.000 0.984 71 E CA 0.663 56.976 56.400 -0.145 0.000 0.806 71 E CB -0.088 29.489 29.700 -0.206 0.000 0.750 71 E HN 0.173 nan 8.360 nan 0.000 0.458 72 F N 1.985 121.905 119.950 -0.049 0.000 2.206 72 F HA -0.123 4.405 4.527 0.002 0.000 0.298 72 F C 2.125 177.946 175.800 0.035 0.000 1.090 72 F CA 1.314 59.353 58.000 0.065 0.000 1.323 72 F CB -0.008 39.185 39.000 0.321 0.000 1.028 72 F HN -0.090 nan 8.300 nan 0.000 0.492 73 Q N -0.284 119.571 119.800 0.092 0.000 2.112 73 Q HA -0.248 4.093 4.340 0.002 0.000 0.206 73 Q C 2.143 178.113 176.000 -0.050 0.000 0.987 73 Q CA 1.867 57.688 55.803 0.030 0.000 0.858 73 Q CB -0.481 28.319 28.738 0.104 0.000 0.905 73 Q HN 0.355 nan 8.270 nan 0.000 0.420 74 L N 0.281 121.469 121.223 -0.058 0.000 2.046 74 L HA -0.152 4.189 4.340 0.002 0.000 0.208 74 L C 2.216 178.885 176.870 -0.335 0.000 1.077 74 L CA 2.008 56.798 54.840 -0.084 0.000 0.747 74 L CB -0.985 41.041 42.059 -0.054 0.000 0.896 74 L HN 0.176 nan 8.230 nan 0.000 0.432 75 A N -1.146 121.387 122.820 -0.478 0.000 1.978 75 A HA -0.137 4.184 4.320 0.002 0.000 0.220 75 A C 2.004 179.333 177.584 -0.424 0.000 1.170 75 A CA 1.579 53.276 52.037 -0.567 0.000 0.636 75 A CB -0.628 18.188 19.000 -0.307 0.000 0.810 75 A HN 0.446 nan 8.150 nan 0.000 0.448 76 L N -2.455 118.512 121.223 -0.428 0.000 2.628 76 L HA 0.259 4.600 4.340 0.002 0.000 0.229 76 L C -0.240 176.670 176.870 0.067 0.000 1.137 76 L CA -0.254 54.451 54.840 -0.225 0.000 0.909 76 L CB -0.382 41.502 42.059 -0.292 0.000 1.137 76 L HN 0.368 nan 8.230 nan 0.000 0.470 77 F N 0.533 120.570 119.950 0.145 0.000 3.027 77 F HA -0.268 4.260 4.527 0.001 0.000 0.276 77 F C 0.738 176.609 175.800 0.118 0.000 0.967 77 F CA 0.572 58.660 58.000 0.147 0.000 0.929 77 F CB -1.412 37.673 39.000 0.143 0.000 0.873 77 F HN 0.144 nan 8.300 nan 0.000 0.787 78 K N 0.056 120.576 120.400 0.200 0.000 3.271 78 K HA 0.235 4.556 4.320 0.002 0.000 0.192 78 K C 1.085 177.785 176.600 0.167 0.000 1.108 78 K CA 0.656 57.059 56.287 0.194 0.000 0.902 78 K CB 0.599 33.233 32.500 0.224 0.000 0.889 78 K HN 0.395 nan 8.250 nan 0.000 0.520 79 T N -2.960 111.695 114.554 0.168 0.000 3.054 79 T HA -0.041 4.310 4.350 0.002 0.000 0.259 79 T C 0.935 175.716 174.700 0.135 0.000 1.092 79 T CA 0.061 62.258 62.100 0.162 0.000 1.121 79 T CB 0.056 69.035 68.868 0.184 0.000 0.912 79 T HN 0.288 nan 8.240 nan 0.000 0.489 80 N N 1.615 120.388 118.700 0.121 0.000 2.454 80 N HA -0.027 4.714 4.740 0.002 0.000 0.254 80 N C 0.712 176.280 175.510 0.096 0.000 1.228 80 N CA 0.012 53.118 53.050 0.094 0.000 0.900 80 N CB 0.789 39.327 38.487 0.085 0.000 1.089 80 N HN 0.277 nan 8.380 nan 0.000 0.449 81 K N 1.925 122.371 120.400 0.078 0.000 2.147 81 K HA -0.098 4.223 4.320 0.002 0.000 0.205 81 K C 1.462 178.112 176.600 0.083 0.000 1.049 81 K CA 1.119 57.451 56.287 0.076 0.000 0.936 81 K CB 0.139 32.674 32.500 0.057 0.000 0.722 81 K HN 0.523 nan 8.250 nan 0.000 0.446 82 K N 1.009 121.458 120.400 0.082 0.000 2.167 82 K HA -0.054 4.267 4.320 0.002 0.000 0.203 82 K C 1.751 178.424 176.600 0.122 0.000 1.052 82 K CA 1.083 57.425 56.287 0.091 0.000 0.956 82 K CB 0.076 32.621 32.500 0.075 0.000 0.735 82 K HN 0.273 nan 8.250 nan 0.000 0.451 83 E N 0.997 121.275 120.200 0.129 0.000 2.285 83 E HA -0.077 4.274 4.350 0.002 0.000 0.194 83 E C 1.839 178.571 176.600 0.220 0.000 0.997 83 E CA 0.853 57.352 56.400 0.166 0.000 0.845 83 E CB 0.130 29.919 29.700 0.149 0.000 0.782 83 E HN 0.283 nan 8.360 nan 0.000 0.491 84 S N 0.708 116.516 115.700 0.179 0.000 2.423 84 S HA -0.108 4.363 4.470 0.002 0.000 0.231 84 S C 2.015 176.726 174.600 0.186 0.000 1.014 84 S CA 0.478 58.783 58.200 0.176 0.000 0.965 84 S CB -0.366 62.912 63.200 0.130 0.000 0.785 84 S HN 0.185 nan 8.310 nan 0.000 0.495 85 L N -0.204 121.129 121.223 0.184 0.000 2.042 85 L HA -0.049 4.292 4.340 0.002 0.000 0.210 85 L C 2.477 179.480 176.870 0.222 0.000 1.076 85 L CA 1.959 56.903 54.840 0.174 0.000 0.749 85 L CB -0.642 41.517 42.059 0.166 0.000 0.893 85 L HN 0.364 nan 8.230 nan 0.000 0.432 86 F N 0.748 120.790 119.950 0.155 0.000 2.075 86 F HA -0.232 4.296 4.527 0.001 0.000 0.297 86 F C 2.466 178.407 175.800 0.236 0.000 1.113 86 F CA 1.416 59.528 58.000 0.185 0.000 1.218 86 F CB -0.348 38.778 39.000 0.210 0.000 0.984 86 F HN -0.013 nan 8.300 nan 0.000 0.472 87 A N 0.014 123.007 122.820 0.289 0.000 1.940 87 A HA -0.223 4.098 4.320 0.002 0.000 0.219 87 A C 1.871 179.658 177.584 0.338 0.000 1.176 87 A CA 2.165 54.361 52.037 0.265 0.000 0.631 87 A CB -1.060 18.100 19.000 0.267 0.000 0.814 87 A HN 0.498 nan 8.150 nan 0.000 0.446 88 D N -1.182 119.347 120.400 0.215 0.000 2.183 88 D HA -0.080 4.561 4.640 0.002 0.000 0.203 88 D C 2.109 178.499 176.300 0.150 0.000 0.969 88 D CA 1.143 55.236 54.000 0.155 0.000 0.842 88 D CB -0.212 40.623 40.800 0.059 0.000 0.957 88 D HN 0.340 nan 8.370 nan 0.000 0.484 89 R N 0.838 121.382 120.500 0.074 0.000 2.075 89 R HA -0.046 4.295 4.340 0.002 0.000 0.232 89 R C 1.941 178.255 176.300 0.023 0.000 1.126 89 R CA 0.907 57.007 56.100 -0.000 0.000 0.963 89 R CB -0.835 29.413 30.300 -0.087 0.000 0.858 89 R HN 0.019 nan 8.270 nan 0.000 0.435 90 V N 0.861 120.810 119.914 0.059 0.000 2.255 90 V HA -0.243 3.878 4.120 0.002 0.000 0.247 90 V C 2.113 178.428 176.094 0.368 0.000 1.051 90 V CA 2.144 64.639 62.300 0.324 0.000 1.018 90 V CB -0.752 31.324 31.823 0.420 0.000 0.641 90 V HN 0.325 nan 8.190 nan 0.000 0.445 91 F N 1.312 121.317 119.950 0.092 0.000 2.065 91 F HA -0.284 4.244 4.527 0.001 0.000 0.298 91 F C 2.316 178.081 175.800 -0.057 0.000 1.112 91 F CA 2.297 60.184 58.000 -0.189 0.000 1.212 91 F CB -0.288 38.607 39.000 -0.176 0.000 0.975 91 F HN 0.216 nan 8.300 nan 0.000 0.476 92 D N 0.474 121.037 120.400 0.272 0.000 2.149 92 D HA -0.189 4.452 4.640 0.002 0.000 0.198 92 D C 2.359 178.661 176.300 0.003 0.000 0.990 92 D CA 1.449 55.546 54.000 0.162 0.000 0.839 92 D CB -0.503 40.364 40.800 0.110 0.000 0.948 92 D HN 0.345 nan 8.370 nan 0.000 0.460 93 L N -0.814 120.356 121.223 -0.087 0.000 2.201 93 L HA -0.090 4.251 4.340 0.002 0.000 0.212 93 L C 1.592 178.140 176.870 -0.537 0.000 1.105 93 L CA 0.685 55.340 54.840 -0.308 0.000 0.775 93 L CB -0.170 41.654 42.059 -0.393 0.000 0.913 93 L HN -0.016 nan 8.230 nan 0.000 0.440 94 F N -1.627 118.259 119.950 -0.106 0.000 2.695 94 F HA 0.080 4.608 4.527 0.002 0.000 0.303 94 F C 0.812 176.426 175.800 -0.311 0.000 1.091 94 F CA -0.460 57.423 58.000 -0.194 0.000 1.300 94 F CB 0.162 39.027 39.000 -0.224 0.000 1.071 94 F HN -0.087 nan 8.300 nan 0.000 0.578 95 D N 0.383 120.645 120.400 -0.230 0.000 2.483 95 D HA 0.060 4.701 4.640 0.002 0.000 0.220 95 D C 1.237 177.331 176.300 -0.343 0.000 1.173 95 D CA 0.305 54.129 54.000 -0.293 0.000 0.964 95 D CB 0.699 41.390 40.800 -0.182 0.000 1.046 95 D HN -0.011 nan 8.370 nan 0.000 0.517 96 T N 2.702 117.089 114.554 -0.278 0.000 2.699 96 T HA -0.144 4.207 4.350 0.002 0.000 0.268 96 T C 1.412 175.826 174.700 -0.477 0.000 1.036 96 T CA 1.109 63.025 62.100 -0.308 0.000 1.147 96 T CB 0.152 68.928 68.868 -0.153 0.000 0.862 96 T HN 0.321 nan 8.240 nan 0.000 0.446 97 K N 0.267 120.466 120.400 -0.335 0.000 2.374 97 K HA 0.094 4.415 4.320 0.002 0.000 0.196 97 K C -0.062 176.463 176.600 -0.124 0.000 1.023 97 K CA 0.075 56.238 56.287 -0.206 0.000 1.103 97 K CB 0.090 32.551 32.500 -0.064 0.000 0.848 97 K HN 0.522 nan 8.250 nan 0.000 0.528 98 H N 0.397 119.473 119.070 0.009 0.000 2.862 98 H HA -0.154 4.403 4.556 0.002 0.000 0.290 98 H C 0.230 175.584 175.328 0.043 0.000 1.211 98 H CA 1.197 57.261 56.048 0.027 0.000 1.140 98 H CB -2.492 27.274 29.762 0.007 0.000 1.341 98 H HN 0.626 nan 8.280 nan 0.000 0.392 99 N N -0.554 118.207 118.700 0.102 0.000 2.214 99 N HA 0.271 5.012 4.740 0.002 0.000 0.214 99 N C 1.469 177.045 175.510 0.111 0.000 1.132 99 N CA 0.204 53.306 53.050 0.087 0.000 0.856 99 N CB 0.980 39.498 38.487 0.052 0.000 1.020 99 N HN 0.365 nan 8.380 nan 0.000 0.509 100 G N 0.908 109.823 108.800 0.192 0.000 2.153 100 G HA2 -0.279 3.682 3.960 0.002 0.000 0.252 100 G HA3 -0.279 3.682 3.960 0.002 0.000 0.252 100 G C -0.218 174.884 174.900 0.337 0.000 0.994 100 G CA 0.394 45.633 45.100 0.231 0.000 0.698 100 G HN 0.450 nan 8.290 nan 0.000 0.521 101 I N -0.134 120.624 120.570 0.314 0.000 2.686 101 I HA 0.607 4.778 4.170 0.002 0.000 0.295 101 I C -0.114 176.037 176.117 0.056 0.000 1.114 101 I CA -1.100 60.340 61.300 0.234 0.000 1.038 101 I CB 2.015 40.078 38.000 0.104 0.000 1.238 101 I HN -0.020 nan 8.210 nan 0.000 0.420 102 L N 4.757 125.982 121.223 0.002 0.000 2.365 102 L HA 0.699 5.040 4.340 0.002 0.000 0.273 102 L C 0.355 177.280 176.870 0.091 0.000 1.000 102 L CA -0.577 54.205 54.840 -0.096 0.000 0.819 102 L CB 1.789 43.690 42.059 -0.263 0.000 1.284 102 L HN 0.641 nan 8.230 nan 0.000 0.418 103 G N 0.179 109.029 108.800 0.084 0.000 2.568 103 G HA2 0.230 4.191 3.960 0.002 0.000 0.293 103 G HA3 0.230 4.191 3.960 0.002 0.000 0.293 103 G C 0.189 175.110 174.900 0.034 0.000 1.347 103 G CA -0.296 44.891 45.100 0.145 0.000 1.039 103 G HN 0.533 nan 8.290 nan 0.000 0.523 104 F N -0.165 119.484 119.950 -0.500 0.000 2.095 104 F HA -0.081 4.447 4.527 0.001 0.000 0.298 104 F C 2.473 178.182 175.800 -0.151 0.000 1.104 104 F CA 2.391 59.992 58.000 -0.665 0.000 1.232 104 F CB -0.094 38.480 39.000 -0.709 0.000 0.987 104 F HN 0.617 nan 8.300 nan 0.000 0.475 105 E N -0.068 119.953 120.200 -0.298 0.000 2.077 105 E HA -0.243 4.108 4.350 0.002 0.000 0.193 105 E C 2.082 178.538 176.600 -0.240 0.000 0.989 105 E CA 1.625 57.838 56.400 -0.312 0.000 0.800 105 E CB -0.139 29.489 29.700 -0.119 0.000 0.746 105 E HN 0.595 nan 8.360 nan 0.000 0.452 106 E N -0.315 119.805 120.200 -0.133 0.000 2.072 106 E HA -0.170 4.181 4.350 0.002 0.000 0.191 106 E C 1.797 178.321 176.600 -0.125 0.000 0.985 106 E CA 0.928 57.273 56.400 -0.092 0.000 0.801 106 E CB -0.199 29.450 29.700 -0.084 0.000 0.750 106 E HN 0.240 nan 8.360 nan 0.000 0.452 107 F N 1.530 121.341 119.950 -0.232 0.000 2.134 107 F HA -0.150 4.378 4.527 0.001 0.000 0.299 107 F C 2.132 177.811 175.800 -0.201 0.000 1.097 107 F CA 1.357 59.273 58.000 -0.139 0.000 1.264 107 F CB -0.526 38.539 39.000 0.109 0.000 1.001 107 F HN -0.043 nan 8.300 nan 0.000 0.479 108 A N 0.647 123.221 122.820 -0.410 0.000 1.877 108 A HA -0.191 4.130 4.320 0.002 0.000 0.216 108 A C 2.405 179.856 177.584 -0.221 0.000 1.186 108 A CA 1.765 53.529 52.037 -0.454 0.000 0.620 108 A CB -0.777 17.837 19.000 -0.643 0.000 0.822 108 A HN 0.427 nan 8.150 nan 0.000 0.443 109 R N -0.653 119.689 120.500 -0.264 0.000 2.091 109 R HA -0.118 4.223 4.340 0.002 0.000 0.238 109 R C 2.502 178.389 176.300 -0.689 0.000 1.136 109 R CA 1.240 57.179 56.100 -0.268 0.000 0.959 109 R CB -0.489 29.746 30.300 -0.109 0.000 0.856 109 R HN 0.533 nan 8.270 nan 0.000 0.437 110 A N 1.122 123.310 122.820 -1.054 0.000 1.877 110 A HA -0.130 4.190 4.320 0.002 0.000 0.216 110 A C 2.120 179.394 177.584 -0.516 0.000 1.186 110 A CA 1.210 52.322 52.037 -1.541 0.000 0.620 110 A CB -0.489 18.052 19.000 -0.765 0.000 0.822 110 A HN 0.195 nan 8.150 nan 0.000 0.443 111 L N 0.522 121.578 121.223 -0.277 0.000 2.313 111 L HA -0.106 4.235 4.340 0.002 0.000 0.214 111 L C 2.915 179.869 176.870 0.140 0.000 1.119 111 L CA 1.157 55.990 54.840 -0.013 0.000 0.809 111 L CB -0.516 41.423 42.059 -0.200 0.000 0.933 111 L HN 0.646 nan 8.230 nan 0.000 0.449 112 S N 0.521 116.223 115.700 0.003 0.000 2.370 112 S HA -0.178 4.293 4.470 0.002 0.000 0.226 112 S C 1.929 176.349 174.600 -0.301 0.000 1.033 112 S CA 1.425 59.417 58.200 -0.348 0.000 1.011 112 S CB -1.105 61.894 63.200 -0.335 0.000 0.852 112 S HN 0.347 nan 8.310 nan 0.000 0.457 113 V N -1.937 117.817 119.914 -0.266 0.000 2.759 113 V HA 0.129 4.250 4.120 0.002 0.000 0.256 113 V C 1.913 177.795 176.094 -0.354 0.000 1.080 113 V CA 1.098 63.196 62.300 -0.337 0.000 1.101 113 V CB -1.542 29.970 31.823 -0.519 0.000 0.698 113 V HN 0.412 nan 8.190 nan 0.000 0.477 114 F N -0.231 119.653 119.950 -0.111 0.000 2.780 114 F HA 0.275 4.803 4.527 0.001 0.000 0.299 114 F C 1.453 177.230 175.800 -0.038 0.000 1.146 114 F CA -0.017 57.960 58.000 -0.039 0.000 1.428 114 F CB -0.534 38.441 39.000 -0.041 0.000 1.115 114 F HN 0.221 nan 8.300 nan 0.000 0.583 115 H N 2.936 121.976 119.070 -0.049 0.000 2.964 115 H HA 0.019 4.576 4.556 0.001 0.000 0.328 115 H C -1.722 173.573 175.328 -0.055 0.000 1.030 115 H CA -1.844 54.150 56.048 -0.090 0.000 1.445 115 H CB 1.220 30.811 29.762 -0.284 0.000 1.449 115 H HN -0.048 nan 8.280 nan 0.000 0.581 116 P HA -0.149 nan 4.420 nan 0.000 0.218 116 P C 0.615 178.031 177.300 0.192 0.000 1.146 116 P CA 1.286 64.484 63.100 0.162 0.000 0.820 116 P CB 0.424 32.172 31.700 0.082 0.000 0.778 117 N N -1.221 117.663 118.700 0.307 0.000 2.336 117 N HA 0.114 4.854 4.740 0.002 0.000 0.189 117 N C 0.478 175.916 175.510 -0.120 0.000 1.113 117 N CA 0.026 53.074 53.050 -0.004 0.000 0.858 117 N CB -0.340 38.056 38.487 -0.152 0.000 0.970 117 N HN 0.046 nan 8.380 nan 0.000 0.471 118 A N 2.164 124.924 122.820 -0.100 0.000 2.511 118 A HA 0.275 4.596 4.320 0.002 0.000 0.242 118 A C -2.053 175.494 177.584 -0.062 0.000 1.069 118 A CA -0.739 51.224 52.037 -0.123 0.000 0.763 118 A CB -0.279 18.650 19.000 -0.119 0.000 1.001 118 A HN -0.004 nan 8.150 nan 0.000 0.498 119 P HA -0.031 nan 4.420 nan 0.000 0.265 119 P C 1.003 178.303 177.300 0.001 0.000 1.187 119 P CA -0.322 62.761 63.100 -0.028 0.000 0.766 119 P CB 0.291 31.974 31.700 -0.030 0.000 0.820 120 I N 1.837 122.414 120.570 0.012 0.000 2.335 120 I HA -0.210 3.960 4.170 0.002 0.000 0.251 120 I C 1.411 177.563 176.117 0.058 0.000 1.129 120 I CA 1.742 63.061 61.300 0.032 0.000 1.402 120 I CB -1.101 36.911 38.000 0.019 0.000 1.069 120 I HN 0.392 nan 8.210 nan 0.000 0.424 121 D N 0.895 121.324 120.400 0.048 0.000 2.178 121 D HA -0.152 4.489 4.640 0.002 0.000 0.202 121 D C 1.724 178.097 176.300 0.123 0.000 0.974 121 D CA 1.031 55.073 54.000 0.071 0.000 0.841 121 D CB -0.145 40.674 40.800 0.031 0.000 0.953 121 D HN 0.312 nan 8.370 nan 0.000 0.478 122 D N 0.587 121.043 120.400 0.093 0.000 2.117 122 D HA -0.088 4.553 4.640 0.002 0.000 0.198 122 D C 1.940 178.361 176.300 0.202 0.000 0.982 122 D CA 0.827 54.909 54.000 0.137 0.000 0.828 122 D CB -0.062 40.767 40.800 0.048 0.000 0.967 122 D HN 0.214 nan 8.370 nan 0.000 0.464 123 K N 0.131 120.617 120.400 0.142 0.000 2.097 123 K HA -0.023 4.298 4.320 0.002 0.000 0.205 123 K C 2.232 179.020 176.600 0.312 0.000 1.050 123 K CA 0.644 57.035 56.287 0.172 0.000 0.938 123 K CB -0.022 32.541 32.500 0.106 0.000 0.718 123 K HN 0.188 nan 8.250 nan 0.000 0.442 124 I N 0.366 121.117 120.570 0.301 0.000 2.252 124 I HA -0.276 3.895 4.170 0.002 0.000 0.245 124 I C 2.720 179.147 176.117 0.517 0.000 1.102 124 I CA 1.138 62.693 61.300 0.426 0.000 1.385 124 I CB -0.397 37.752 38.000 0.249 0.000 1.064 124 I HN 0.324 nan 8.210 nan 0.000 0.414 125 H N 0.778 120.017 119.070 0.283 0.000 2.326 125 H HA -0.242 4.315 4.556 0.001 0.000 0.301 125 H C 2.273 177.742 175.328 0.234 0.000 1.081 125 H CA 2.035 58.221 56.048 0.231 0.000 1.334 125 H CB -0.163 29.691 29.762 0.154 0.000 1.385 125 H HN 0.289 nan 8.280 nan 0.000 0.504 126 F N 2.227 122.202 119.950 0.042 0.000 2.134 126 F HA -0.230 4.298 4.527 0.002 0.000 0.299 126 F C 2.904 178.662 175.800 -0.070 0.000 1.097 126 F CA 1.957 59.920 58.000 -0.061 0.000 1.264 126 F CB -0.572 38.436 39.000 0.013 0.000 1.001 126 F HN 0.257 nan 8.300 nan 0.000 0.479 127 S N 0.010 115.775 115.700 0.108 0.000 2.382 127 S HA -0.278 4.193 4.470 0.002 0.000 0.228 127 S C 2.033 176.408 174.600 -0.376 0.000 1.027 127 S CA 1.166 59.373 58.200 0.012 0.000 0.991 127 S CB -1.642 61.892 63.200 0.556 0.000 0.823 127 S HN 0.458 nan 8.310 nan 0.000 0.469 128 F N 3.010 122.659 119.950 -0.502 0.000 2.095 128 F HA -0.099 4.429 4.527 0.001 0.000 0.298 128 F C 2.679 178.159 175.800 -0.532 0.000 1.104 128 F CA 1.800 59.410 58.000 -0.650 0.000 1.232 128 F CB -0.510 38.285 39.000 -0.342 0.000 0.987 128 F HN 0.095 nan 8.300 nan 0.000 0.475 129 Q N 0.077 119.579 119.800 -0.498 0.000 2.135 129 Q HA -0.219 4.122 4.340 0.002 0.000 0.204 129 Q C 2.321 177.911 176.000 -0.682 0.000 0.981 129 Q CA 1.454 56.910 55.803 -0.578 0.000 0.856 129 Q CB -1.206 27.177 28.738 -0.592 0.000 0.902 129 Q HN 0.448 nan 8.270 nan 0.000 0.425 130 L N -0.351 120.356 121.223 -0.860 0.000 2.012 130 L HA -0.197 4.144 4.340 0.002 0.000 0.210 130 L C 1.925 178.360 176.870 -0.726 0.000 1.073 130 L CA 1.822 56.154 54.840 -0.848 0.000 0.748 130 L CB -0.593 40.862 42.059 -1.007 0.000 0.891 130 L HN 0.196 nan 8.230 nan 0.000 0.431 131 Y N -2.184 117.820 120.300 -0.493 0.000 2.490 131 Y HA 0.042 4.593 4.550 0.001 0.000 0.285 131 Y C 1.003 176.600 175.900 -0.506 0.000 1.117 131 Y CA 0.132 57.972 58.100 -0.433 0.000 1.262 131 Y CB -0.041 38.149 38.460 -0.449 0.000 1.043 131 Y HN 0.098 nan 8.280 nan 0.000 0.553 132 D N 1.102 121.144 120.400 -0.597 0.000 2.671 132 D HA -0.011 4.630 4.640 0.002 0.000 0.228 132 D C 1.258 177.327 176.300 -0.385 0.000 1.102 132 D CA 0.098 53.751 54.000 -0.578 0.000 1.044 132 D CB -0.042 40.274 40.800 -0.807 0.000 1.113 132 D HN 0.116 nan 8.370 nan 0.000 0.480 133 L N 2.094 123.148 121.223 -0.282 0.000 2.042 133 L HA -0.139 4.202 4.340 0.002 0.000 0.210 133 L C 1.797 178.550 176.870 -0.195 0.000 1.076 133 L CA 1.780 56.493 54.840 -0.212 0.000 0.749 133 L CB -0.130 41.843 42.059 -0.144 0.000 0.893 133 L HN 0.172 nan 8.230 nan 0.000 0.432 134 K N -0.697 119.579 120.400 -0.206 0.000 2.487 134 K HA 0.018 4.338 4.320 0.002 0.000 0.192 134 K C 0.021 176.498 176.600 -0.206 0.000 1.027 134 K CA -0.026 56.148 56.287 -0.189 0.000 1.054 134 K CB 0.114 32.498 32.500 -0.194 0.000 0.824 134 K HN 0.253 nan 8.250 nan 0.000 0.510 135 Q N 0.590 120.251 119.800 -0.233 0.000 2.451 135 Q HA -0.243 4.098 4.340 0.002 0.000 0.305 135 Q C 0.502 176.393 176.000 -0.182 0.000 1.345 135 Q CA 1.264 56.950 55.803 -0.194 0.000 0.854 135 Q CB -1.997 26.656 28.738 -0.142 0.000 1.162 135 Q HN 0.733 nan 8.270 nan 0.000 0.440 136 Q N -1.713 117.911 119.800 -0.293 0.000 2.282 136 Q HA 0.338 4.679 4.340 0.002 0.000 0.206 136 Q C 1.077 176.900 176.000 -0.296 0.000 0.878 136 Q CA 0.722 56.307 55.803 -0.364 0.000 0.944 136 Q CB 0.647 28.983 28.738 -0.671 0.000 1.100 136 Q HN 0.454 nan 8.270 nan 0.000 0.509 137 G N 1.269 110.001 108.800 -0.113 0.000 2.143 137 G HA2 -0.290 3.671 3.960 0.002 0.000 0.249 137 G HA3 -0.290 3.671 3.960 0.002 0.000 0.249 137 G C -0.168 174.998 174.900 0.444 0.000 0.981 137 G CA 0.514 45.738 45.100 0.207 0.000 0.665 137 G HN 0.593 nan 8.290 nan 0.000 0.528 138 F N -1.508 118.577 119.950 0.225 0.000 2.693 138 F HA 0.763 5.290 4.527 0.001 0.000 0.309 138 F C -0.500 175.328 175.800 0.046 0.000 1.129 138 F CA -1.972 56.184 58.000 0.260 0.000 0.948 138 F CB 0.823 39.929 39.000 0.178 0.000 1.315 138 F HN 0.354 nan 8.300 nan 0.000 0.447 139 I N -0.508 120.217 120.570 0.258 0.000 2.441 139 I HA 0.737 4.908 4.170 0.002 0.000 0.295 139 I C -0.799 175.485 176.117 0.278 0.000 0.994 139 I CA -0.606 60.742 61.300 0.080 0.000 1.144 139 I CB 2.064 39.983 38.000 -0.134 0.000 1.314 139 I HN 0.766 nan 8.210 nan 0.000 0.445 140 E N 4.154 124.508 120.200 0.257 0.000 2.601 140 E HA 0.451 4.802 4.350 0.002 0.000 0.250 140 E C 0.457 177.246 176.600 0.315 0.000 1.099 140 E CA -0.838 55.771 56.400 0.348 0.000 0.968 140 E CB 1.178 31.029 29.700 0.250 0.000 1.290 140 E HN 0.537 nan 8.360 nan 0.000 0.505 141 R N 0.528 121.186 120.500 0.264 0.000 2.105 141 R HA -0.225 4.115 4.340 0.002 0.000 0.239 141 R C 2.306 178.681 176.300 0.125 0.000 1.135 141 R CA 1.660 57.889 56.100 0.215 0.000 0.967 141 R CB -0.147 30.180 30.300 0.045 0.000 0.861 141 R HN 0.524 nan 8.270 nan 0.000 0.442 142 Q N 0.860 120.709 119.800 0.081 0.000 2.119 142 Q HA -0.189 4.152 4.340 0.002 0.000 0.201 142 Q C 1.235 177.260 176.000 0.041 0.000 0.972 142 Q CA 1.607 57.439 55.803 0.049 0.000 0.847 142 Q CB 0.247 29.004 28.738 0.031 0.000 0.903 142 Q HN 0.291 nan 8.270 nan 0.000 0.433 143 E N -0.393 119.828 120.200 0.035 0.000 2.076 143 E HA -0.091 4.260 4.350 0.002 0.000 0.190 143 E C 1.997 178.579 176.600 -0.031 0.000 0.979 143 E CA 1.102 57.503 56.400 0.001 0.000 0.807 143 E CB -0.017 29.653 29.700 -0.050 0.000 0.761 143 E HN 0.115 nan 8.360 nan 0.000 0.454 144 V N 1.609 121.521 119.914 -0.005 0.000 2.469 144 V HA -0.316 3.805 4.120 0.002 0.000 0.251 144 V C 2.303 178.380 176.094 -0.028 0.000 1.064 144 V CA 1.979 64.256 62.300 -0.038 0.000 1.066 144 V CB -0.446 31.418 31.823 0.068 0.000 0.667 144 V HN 0.239 nan 8.190 nan 0.000 0.461 145 K N -0.348 120.068 120.400 0.025 0.000 2.057 145 K HA -0.237 4.084 4.320 0.002 0.000 0.207 145 K C 2.273 178.883 176.600 0.017 0.000 1.049 145 K CA 1.526 57.829 56.287 0.028 0.000 0.931 145 K CB -0.109 32.416 32.500 0.041 0.000 0.714 145 K HN 0.382 nan 8.250 nan 0.000 0.440 146 Q N 0.350 120.167 119.800 0.028 0.000 2.084 146 Q HA -0.188 4.153 4.340 0.002 0.000 0.202 146 Q C 2.055 178.088 176.000 0.055 0.000 0.978 146 Q CA 1.282 57.139 55.803 0.091 0.000 0.844 146 Q CB -0.417 28.424 28.738 0.172 0.000 0.898 146 Q HN 0.448 nan 8.270 nan 0.000 0.426 147 M N 0.502 119.957 119.600 -0.242 0.000 2.117 147 M HA -0.124 4.357 4.480 0.002 0.000 0.262 147 M C 1.970 178.164 176.300 -0.177 0.000 1.065 147 M CA 1.200 56.128 55.300 -0.619 0.000 1.114 147 M CB -0.317 31.652 32.600 -1.051 0.000 1.361 147 M HN 0.031 nan 8.290 nan 0.000 0.408 148 V N -0.013 119.844 119.914 -0.095 0.000 2.295 148 V HA -0.248 3.873 4.120 0.002 0.000 0.246 148 V C 2.596 178.699 176.094 0.015 0.000 1.049 148 V CA 1.615 63.900 62.300 -0.025 0.000 1.024 148 V CB -0.775 31.043 31.823 -0.008 0.000 0.648 148 V HN 0.332 nan 8.190 nan 0.000 0.447 149 V N 0.267 120.203 119.914 0.036 0.000 2.332 149 V HA -0.289 3.832 4.120 0.002 0.000 0.248 149 V C 2.669 178.813 176.094 0.084 0.000 1.055 149 V CA 2.194 64.531 62.300 0.062 0.000 1.038 149 V CB -1.064 30.805 31.823 0.077 0.000 0.651 149 V HN 0.577 nan 8.190 nan 0.000 0.450 150 A N -0.863 122.031 122.820 0.123 0.000 1.930 150 A HA -0.184 4.137 4.320 0.002 0.000 0.217 150 A C 2.375 179.999 177.584 0.066 0.000 1.175 150 A CA 2.272 54.399 52.037 0.149 0.000 0.627 150 A CB -0.775 18.419 19.000 0.324 0.000 0.815 150 A HN 0.499 nan 8.150 nan 0.000 0.443 151 T N 0.307 114.895 114.554 0.058 0.000 2.857 151 T HA -0.006 4.345 4.350 0.002 0.000 0.266 151 T C 1.789 176.506 174.700 0.028 0.000 1.048 151 T CA 1.281 63.403 62.100 0.037 0.000 1.139 151 T CB -0.300 68.587 68.868 0.031 0.000 0.874 151 T HN 0.361 nan 8.240 nan 0.000 0.455 152 L N 0.777 122.018 121.223 0.031 0.000 2.056 152 L HA -0.017 4.324 4.340 0.002 0.000 0.207 152 L C 3.055 179.945 176.870 0.032 0.000 1.078 152 L CA 1.073 55.930 54.840 0.029 0.000 0.749 152 L CB -0.670 41.407 42.059 0.030 0.000 0.901 152 L HN 0.219 nan 8.230 nan 0.000 0.433 153 A N -0.419 122.426 122.820 0.041 0.000 1.940 153 A HA -0.226 4.095 4.320 0.002 0.000 0.219 153 A C 2.243 179.848 177.584 0.034 0.000 1.176 153 A CA 1.574 53.638 52.037 0.046 0.000 0.631 153 A CB -0.396 18.644 19.000 0.066 0.000 0.814 153 A HN 0.342 nan 8.150 nan 0.000 0.446 154 E N 0.200 120.410 120.200 0.017 0.000 2.077 154 E HA -0.101 4.250 4.350 0.002 0.000 0.193 154 E C 1.890 178.501 176.600 0.019 0.000 0.989 154 E CA 1.340 57.745 56.400 0.009 0.000 0.800 154 E CB -0.287 29.406 29.700 -0.012 0.000 0.746 154 E HN 0.531 nan 8.360 nan 0.000 0.452 155 S N -0.814 114.898 115.700 0.020 0.000 2.660 155 S HA 0.136 4.607 4.470 0.002 0.000 0.223 155 S C 1.113 175.725 174.600 0.019 0.000 0.963 155 S CA 0.616 58.828 58.200 0.019 0.000 0.932 155 S CB 0.311 63.524 63.200 0.020 0.000 0.775 155 S HN 0.467 nan 8.310 nan 0.000 0.531 156 G N 1.425 110.239 108.800 0.023 0.000 2.160 156 G HA2 -0.265 3.696 3.960 0.002 0.000 0.244 156 G HA3 -0.265 3.696 3.960 0.002 0.000 0.244 156 G C -0.194 174.720 174.900 0.023 0.000 1.022 156 G CA 0.200 45.314 45.100 0.023 0.000 0.741 156 G HN 0.477 nan 8.290 nan 0.000 0.508 157 M N 0.438 120.054 119.600 0.026 0.000 2.395 157 M HA 0.519 5.000 4.480 0.002 0.000 0.307 157 M C -1.315 175.002 176.300 0.029 0.000 1.091 157 M CA -0.832 54.483 55.300 0.024 0.000 0.919 157 M CB 1.354 33.968 32.600 0.022 0.000 1.662 157 M HN 0.088 nan 8.290 nan 0.000 0.440 158 N N 5.871 124.587 118.700 0.027 0.000 2.410 158 N HA 0.572 5.312 4.740 0.002 0.000 0.287 158 N C -1.626 173.899 175.510 0.025 0.000 1.044 158 N CA -0.384 52.683 53.050 0.029 0.000 0.881 158 N CB 1.959 40.464 38.487 0.030 0.000 1.405 158 N HN 0.596 nan 8.380 nan 0.000 0.490 159 L N 0.336 121.574 121.223 0.025 0.000 2.303 159 L HA 0.541 4.882 4.340 0.002 0.000 0.266 159 L C 0.493 177.376 176.870 0.021 0.000 1.011 159 L CA -1.161 53.692 54.840 0.021 0.000 0.818 159 L CB 1.246 43.317 42.059 0.020 0.000 1.326 159 L HN 0.266 nan 8.230 nan 0.000 0.435 160 K N 0.449 120.860 120.400 0.018 0.000 2.258 160 K HA 0.033 4.354 4.320 0.002 0.000 0.264 160 K C 0.582 177.193 176.600 0.017 0.000 1.007 160 K CA 0.067 56.364 56.287 0.017 0.000 0.941 160 K CB 0.534 33.042 32.500 0.014 0.000 0.966 160 K HN 0.464 nan 8.250 nan 0.000 0.480 161 D N 0.943 121.354 120.400 0.017 0.000 2.149 161 D HA -0.212 4.429 4.640 0.002 0.000 0.194 161 D C 1.363 177.672 176.300 0.016 0.000 1.001 161 D CA 2.313 56.324 54.000 0.017 0.000 0.849 161 D CB -0.348 40.461 40.800 0.016 0.000 0.939 161 D HN 0.861 nan 8.370 nan 0.000 0.449 162 T N -1.546 113.016 114.554 0.013 0.000 2.904 162 T HA -0.072 4.279 4.350 0.002 0.000 0.267 162 T C 2.155 176.863 174.700 0.012 0.000 1.059 162 T CA 1.183 63.289 62.100 0.011 0.000 1.137 162 T CB -0.588 68.285 68.868 0.008 0.000 0.879 162 T HN 0.032 nan 8.240 nan 0.000 0.467 163 V N 2.069 121.991 119.914 0.014 0.000 2.427 163 V HA -0.066 4.055 4.120 0.002 0.000 0.248 163 V C 2.790 178.895 176.094 0.018 0.000 1.051 163 V CA 0.954 63.263 62.300 0.015 0.000 1.048 163 V CB -0.837 30.995 31.823 0.015 0.000 0.666 163 V HN 0.401 nan 8.190 nan 0.000 0.456 164 I N 0.297 120.879 120.570 0.020 0.000 2.208 164 I HA -0.183 3.988 4.170 0.002 0.000 0.245 164 I C 2.692 178.825 176.117 0.026 0.000 1.097 164 I CA 1.585 62.899 61.300 0.024 0.000 1.363 164 I CB -1.196 36.820 38.000 0.026 0.000 1.051 164 I HN 0.392 nan 8.210 nan 0.000 0.413 165 E N 0.752 120.965 120.200 0.022 0.000 2.110 165 E HA -0.201 4.150 4.350 0.002 0.000 0.193 165 E C 1.781 178.395 176.600 0.023 0.000 0.988 165 E CA 1.030 57.443 56.400 0.022 0.000 0.804 165 E CB -0.283 29.424 29.700 0.011 0.000 0.745 165 E HN 0.557 nan 8.360 nan 0.000 0.458 166 D N 0.512 120.924 120.400 0.020 0.000 2.144 166 D HA -0.106 4.535 4.640 0.002 0.000 0.199 166 D C 2.152 178.469 176.300 0.028 0.000 0.984 166 D CA 0.761 54.774 54.000 0.020 0.000 0.834 166 D CB -0.042 40.767 40.800 0.016 0.000 0.955 166 D HN 0.215 nan 8.370 nan 0.000 0.465 167 I N 1.076 121.662 120.570 0.028 0.000 2.252 167 I HA -0.210 3.961 4.170 0.002 0.000 0.245 167 I C 2.481 178.625 176.117 0.045 0.000 1.102 167 I CA 0.595 61.911 61.300 0.026 0.000 1.385 167 I CB -0.141 37.870 38.000 0.017 0.000 1.064 167 I HN -0.060 nan 8.210 nan 0.000 0.414 168 I N 0.772 121.381 120.570 0.065 0.000 2.163 168 I HA -0.335 3.836 4.170 0.002 0.000 0.243 168 I C 2.143 178.373 176.117 0.188 0.000 1.085 168 I CA 1.430 62.807 61.300 0.129 0.000 1.347 168 I CB -0.636 37.440 38.000 0.126 0.000 1.044 168 I HN 0.263 nan 8.210 nan 0.000 0.408 169 D N 1.282 121.745 120.400 0.106 0.000 2.116 169 D HA -0.209 4.432 4.640 0.002 0.000 0.193 169 D C 2.170 178.536 176.300 0.110 0.000 0.998 169 D CA 1.544 55.597 54.000 0.088 0.000 0.836 169 D CB -0.286 40.534 40.800 0.033 0.000 0.951 169 D HN 0.363 nan 8.370 nan 0.000 0.449 170 K N -0.020 120.421 120.400 0.070 0.000 2.097 170 K HA -0.051 4.270 4.320 0.002 0.000 0.205 170 K C 2.231 178.851 176.600 0.032 0.000 1.050 170 K CA 1.186 57.499 56.287 0.043 0.000 0.938 170 K CB -0.165 32.347 32.500 0.019 0.000 0.718 170 K HN 0.047 nan 8.250 nan 0.000 0.442 171 T N 0.868 115.441 114.554 0.032 0.000 2.720 171 T HA -0.133 4.218 4.350 0.002 0.000 0.268 171 T C 1.533 176.195 174.700 -0.062 0.000 1.037 171 T CA 1.360 63.435 62.100 -0.042 0.000 1.144 171 T CB -0.315 68.520 68.868 -0.055 0.000 0.864 171 T HN 0.079 nan 8.240 nan 0.000 0.444 172 F N 1.212 121.153 119.950 -0.015 0.000 2.113 172 F HA -0.007 4.521 4.527 0.002 0.000 0.297 172 F C 2.562 178.336 175.800 -0.044 0.000 1.103 172 F CA 1.265 59.254 58.000 -0.019 0.000 1.248 172 F CB -0.397 38.585 39.000 -0.030 0.000 0.999 172 F HN 0.178 nan 8.300 nan 0.000 0.475 173 E N 0.115 120.396 120.200 0.135 0.000 2.108 173 E HA -0.274 4.077 4.350 0.002 0.000 0.203 173 E C 2.147 178.765 176.600 0.030 0.000 1.022 173 E CA 1.812 58.242 56.400 0.050 0.000 0.823 173 E CB -0.021 29.704 29.700 0.042 0.000 0.744 173 E HN 0.357 nan 8.360 nan 0.000 0.456 174 E N -0.630 119.578 120.200 0.013 0.000 2.033 174 E HA -0.076 4.275 4.350 0.002 0.000 0.189 174 E C 1.888 178.484 176.600 -0.006 0.000 0.979 174 E CA 0.998 57.399 56.400 0.002 0.000 0.802 174 E CB -0.113 29.562 29.700 -0.042 0.000 0.763 174 E HN 0.341 nan 8.360 nan 0.000 0.449 175 A N 0.980 123.770 122.820 -0.050 0.000 2.030 175 A HA -0.076 4.245 4.320 0.002 0.000 0.215 175 A C 1.105 178.678 177.584 -0.017 0.000 1.164 175 A CA 0.463 52.468 52.037 -0.053 0.000 0.697 175 A CB -0.019 18.918 19.000 -0.106 0.000 0.827 175 A HN 0.013 nan 8.150 nan 0.000 0.457 176 D N 0.215 120.609 120.400 -0.010 0.000 2.688 176 D HA 0.223 4.864 4.640 0.002 0.000 0.228 176 D C 0.983 177.363 176.300 0.133 0.000 1.116 176 D CA 0.375 54.412 54.000 0.062 0.000 1.023 176 D CB -0.031 40.860 40.800 0.152 0.000 1.100 176 D HN 0.210 nan 8.370 nan 0.000 0.487 177 T N 0.731 115.373 114.554 0.146 0.000 2.732 177 T HA -0.127 4.224 4.350 0.002 0.000 0.261 177 T C 1.073 175.911 174.700 0.231 0.000 1.040 177 T CA 0.585 62.797 62.100 0.186 0.000 1.145 177 T CB 0.013 68.937 68.868 0.094 0.000 0.866 177 T HN 0.221 nan 8.240 nan 0.000 0.427 178 K N 2.425 122.919 120.400 0.157 0.000 2.167 178 K HA 0.001 4.322 4.320 0.002 0.000 0.275 178 K C -0.980 175.751 176.600 0.218 0.000 1.103 178 K CA -0.335 56.027 56.287 0.125 0.000 0.963 178 K CB -0.116 32.423 32.500 0.065 0.000 1.243 178 K HN 0.276 nan 8.250 nan 0.000 0.407 179 H N 3.550 122.641 119.070 0.035 0.000 3.138 179 H HA -0.020 4.537 4.556 0.002 0.000 0.275 179 H C -0.065 175.279 175.328 0.027 0.000 0.997 179 H CA -0.032 56.044 56.048 0.045 0.000 1.460 179 H CB 0.485 30.267 29.762 0.034 0.000 1.524 179 H HN 0.659 nan 8.280 nan 0.000 0.532 180 D N 0.078 120.565 120.400 0.145 0.000 2.682 180 D HA 0.104 4.745 4.640 0.002 0.000 0.291 180 D C 1.255 177.573 176.300 0.031 0.000 1.585 180 D CA 0.055 54.089 54.000 0.056 0.000 0.845 180 D CB -0.458 40.345 40.800 0.005 0.000 1.323 180 D HN 0.611 nan 8.370 nan 0.000 0.438 181 G N 1.379 110.225 108.800 0.077 0.000 2.179 181 G HA2 -0.309 3.652 3.960 0.002 0.000 0.257 181 G HA3 -0.309 3.652 3.960 0.002 0.000 0.257 181 G C 0.021 175.059 174.900 0.229 0.000 1.010 181 G CA 0.789 45.923 45.100 0.056 0.000 0.736 181 G HN 0.841 nan 8.290 nan 0.000 0.513 182 K N -1.210 119.386 120.400 0.327 0.000 2.556 182 K HA 0.737 5.058 4.320 0.002 0.000 0.274 182 K C -0.845 175.896 176.600 0.234 0.000 0.966 182 K CA -1.463 55.032 56.287 0.345 0.000 0.865 182 K CB 1.549 34.069 32.500 0.034 0.000 1.444 182 K HN -0.005 nan 8.250 nan 0.000 0.433 183 I N 2.469 123.149 120.570 0.183 0.000 2.307 183 I HA 0.189 4.360 4.170 0.002 0.000 0.289 183 I C 0.048 176.348 176.117 0.305 0.000 1.021 183 I CA -0.308 61.073 61.300 0.135 0.000 1.224 183 I CB 0.647 38.674 38.000 0.046 0.000 1.376 183 I HN 0.686 nan 8.210 nan 0.000 0.470 184 D N 4.968 125.498 120.400 0.217 0.000 2.364 184 D HA -0.048 4.593 4.640 0.002 0.000 0.236 184 D C 1.247 177.548 176.300 0.003 0.000 1.221 184 D CA 0.119 54.214 54.000 0.157 0.000 0.891 184 D CB 1.465 42.309 40.800 0.072 0.000 1.190 184 D HN 0.484 nan 8.370 nan 0.000 0.449 185 K N 0.933 121.131 120.400 -0.337 0.000 2.057 185 K HA -0.164 4.157 4.320 0.002 0.000 0.207 185 K C 1.268 177.749 176.600 -0.198 0.000 1.049 185 K CA 1.104 56.959 56.287 -0.720 0.000 0.931 185 K CB 0.178 32.289 32.500 -0.649 0.000 0.714 185 K HN 0.230 nan 8.250 nan 0.000 0.440 186 E N 1.156 121.305 120.200 -0.085 0.000 2.072 186 E HA -0.166 4.185 4.350 0.002 0.000 0.191 186 E C 1.873 178.482 176.600 0.015 0.000 0.985 186 E CA 1.274 57.663 56.400 -0.018 0.000 0.801 186 E CB -0.044 29.651 29.700 -0.008 0.000 0.750 186 E HN 0.477 nan 8.360 nan 0.000 0.452 187 E N -0.643 119.583 120.200 0.044 0.000 2.150 187 E HA -0.163 4.188 4.350 0.002 0.000 0.193 187 E C 1.767 178.420 176.600 0.089 0.000 0.985 187 E CA 0.520 56.957 56.400 0.061 0.000 0.814 187 E CB -0.155 29.590 29.700 0.076 0.000 0.752 187 E HN 0.243 nan 8.360 nan 0.000 0.466 188 W N 2.018 123.301 121.300 -0.028 0.000 2.379 188 W HA -0.104 4.557 4.660 0.002 0.000 0.307 188 W C 2.425 178.958 176.519 0.024 0.000 1.200 188 W CA 1.488 58.848 57.345 0.026 0.000 1.297 188 W CB -0.125 29.414 29.460 0.132 0.000 1.140 188 W HN -0.127 nan 8.180 nan 0.000 0.507 189 R N 0.070 120.588 120.500 0.029 0.000 2.096 189 R HA -0.231 4.110 4.340 0.002 0.000 0.240 189 R C 2.430 178.650 176.300 -0.133 0.000 1.139 189 R CA 2.256 58.318 56.100 -0.063 0.000 0.952 189 R CB -1.078 29.228 30.300 0.010 0.000 0.854 189 R HN 0.173 nan 8.270 nan 0.000 0.436 190 S N 0.439 116.088 115.700 -0.084 0.000 2.359 190 S HA -0.145 4.326 4.470 0.002 0.000 0.224 190 S C 2.004 176.542 174.600 -0.103 0.000 1.035 190 S CA 1.300 59.458 58.200 -0.071 0.000 1.018 190 S CB -0.362 62.820 63.200 -0.030 0.000 0.876 190 S HN 0.483 nan 8.310 nan 0.000 0.448 191 L N 1.872 122.991 121.223 -0.173 0.000 2.012 191 L HA -0.085 4.256 4.340 0.002 0.000 0.210 191 L C 2.467 179.212 176.870 -0.207 0.000 1.073 191 L CA 2.262 56.986 54.840 -0.193 0.000 0.748 191 L CB -0.504 41.362 42.059 -0.320 0.000 0.891 191 L HN 0.512 nan 8.230 nan 0.000 0.431 192 V N -3.300 116.357 119.914 -0.428 0.000 2.871 192 V HA -0.164 3.957 4.120 0.002 0.000 0.256 192 V C 2.274 178.270 176.094 -0.163 0.000 1.082 192 V CA 0.949 63.028 62.300 -0.368 0.000 1.105 192 V CB -0.505 30.929 31.823 -0.648 0.000 0.713 192 V HN 0.361 nan 8.190 nan 0.000 0.473 193 L N -0.158 120.985 121.223 -0.134 0.000 2.109 193 L HA 0.000 4.341 4.340 0.002 0.000 0.207 193 L C 3.061 179.890 176.870 -0.068 0.000 1.086 193 L CA 1.590 56.383 54.840 -0.079 0.000 0.760 193 L CB -0.451 41.570 42.059 -0.064 0.000 0.910 193 L HN 0.228 nan 8.230 nan 0.000 0.437 194 R N -0.998 119.471 120.500 -0.051 0.000 2.193 194 R HA -0.029 4.312 4.340 0.002 0.000 0.213 194 R C -0.006 176.122 176.300 -0.287 0.000 1.055 194 R CA 0.663 56.696 56.100 -0.112 0.000 0.995 194 R CB -0.009 30.279 30.300 -0.021 0.000 0.893 194 R HN 0.404 nan 8.270 nan 0.000 0.459 195 H N -1.096 117.917 119.070 -0.095 0.000 2.429 195 H HA 0.206 4.763 4.556 0.002 0.000 0.231 195 H C -2.088 173.192 175.328 -0.080 0.000 1.416 195 H CA -1.738 54.263 56.048 -0.078 0.000 1.443 195 H CB 1.264 30.977 29.762 -0.082 0.000 1.591 195 H HN -0.076 nan 8.280 nan 0.000 0.507 196 P HA -0.199 nan 4.420 nan 0.000 0.220 196 P C 1.587 178.902 177.300 0.026 0.000 1.144 196 P CA 1.450 64.550 63.100 -0.001 0.000 0.800 196 P CB 0.302 31.995 31.700 -0.012 0.000 0.772 197 S N -1.238 114.486 115.700 0.040 0.000 2.500 197 S HA -0.083 4.388 4.470 0.002 0.000 0.239 197 S C 1.705 176.340 174.600 0.059 0.000 0.989 197 S CA 0.774 59.002 58.200 0.048 0.000 0.951 197 S CB -1.475 61.755 63.200 0.049 0.000 0.759 197 S HN 0.141 nan 8.310 nan 0.000 0.523 198 L N 0.124 121.382 121.223 0.058 0.000 2.395 198 L HA 0.218 4.559 4.340 0.002 0.000 0.218 198 L C 1.740 178.691 176.870 0.136 0.000 1.130 198 L CA 0.691 55.577 54.840 0.076 0.000 0.826 198 L CB -0.303 41.767 42.059 0.019 0.000 0.941 198 L HN 0.345 nan 8.230 nan 0.000 0.451 199 L N -0.710 120.577 121.223 0.107 0.000 2.700 199 L HA 0.047 4.388 4.340 0.002 0.000 0.234 199 L C 1.921 178.872 176.870 0.134 0.000 1.156 199 L CA -0.147 54.785 54.840 0.154 0.000 0.946 199 L CB -0.002 42.127 42.059 0.116 0.000 1.216 199 L HN 0.078 nan 8.230 nan 0.000 0.493 200 K N 1.902 122.362 120.400 0.101 0.000 2.063 200 K HA -0.186 4.135 4.320 0.002 0.000 0.208 200 K C 1.764 178.428 176.600 0.105 0.000 1.048 200 K CA 1.780 58.119 56.287 0.086 0.000 0.928 200 K CB 0.007 32.541 32.500 0.058 0.000 0.713 200 K HN 0.405 nan 8.250 nan 0.000 0.442 201 N N -0.562 118.183 118.700 0.076 0.000 2.521 201 N HA -0.092 4.649 4.740 0.002 0.000 0.188 201 N C 0.637 176.344 175.510 0.328 0.000 1.146 201 N CA 0.648 53.717 53.050 0.031 0.000 0.893 201 N CB 0.013 38.245 38.487 -0.424 0.000 0.975 201 N HN 0.141 nan 8.380 nan 0.000 0.451 202 M N -0.070 119.726 119.600 0.326 0.000 2.494 202 M HA 0.215 4.696 4.480 0.002 0.000 0.232 202 M C -0.355 176.087 176.300 0.237 0.000 1.137 202 M CA 0.266 55.739 55.300 0.289 0.000 1.012 202 M CB -0.463 32.249 32.600 0.186 0.000 1.567 202 M HN -0.070 nan 8.290 nan 0.000 0.486 203 T N 1.140 115.892 114.554 0.329 0.000 2.881 203 T HA 0.596 4.947 4.350 0.002 0.000 0.290 203 T C -0.511 174.343 174.700 0.257 0.000 1.000 203 T CA -0.399 61.851 62.100 0.251 0.000 0.978 203 T CB 2.236 71.187 68.868 0.139 0.000 0.997 203 T HN 0.078 nan 8.240 nan 0.000 0.443 204 L N 3.878 125.214 121.223 0.188 0.000 2.295 204 L HA 0.341 4.682 4.340 0.002 0.000 0.281 204 L C 1.495 178.333 176.870 -0.054 0.000 1.018 204 L CA -0.723 54.156 54.840 0.064 0.000 0.841 204 L CB 1.473 43.451 42.059 -0.135 0.000 1.218 204 L HN 0.568 nan 8.230 nan 0.000 0.424 205 Q N 2.037 121.871 119.800 0.058 0.000 2.124 205 Q HA -0.207 4.134 4.340 0.002 0.000 0.202 205 Q C 1.810 177.827 176.000 0.030 0.000 0.977 205 Q CA 1.737 57.563 55.803 0.038 0.000 0.850 205 Q CB -0.154 28.623 28.738 0.065 0.000 0.901 205 Q HN 0.833 nan 8.270 nan 0.000 0.429 206 Y N -0.837 119.518 120.300 0.091 0.000 2.384 206 Y HA -0.092 4.459 4.550 0.001 0.000 0.289 206 Y C 1.765 177.696 175.900 0.052 0.000 1.152 206 Y CA 0.616 58.772 58.100 0.094 0.000 1.258 206 Y CB -0.880 37.701 38.460 0.203 0.000 0.979 206 Y HN -0.040 nan 8.280 nan 0.000 0.549 207 L N 1.563 122.551 121.223 -0.392 0.000 2.265 207 L HA -0.181 4.160 4.340 0.002 0.000 0.215 207 L C 2.674 179.357 176.870 -0.311 0.000 1.117 207 L CA 1.761 56.403 54.840 -0.330 0.000 0.782 207 L CB -0.596 41.231 42.059 -0.385 0.000 0.914 207 L HN 0.408 nan 8.230 nan 0.000 0.441 208 K N -0.566 119.662 120.400 -0.286 0.000 2.097 208 K HA -0.153 4.168 4.320 0.002 0.000 0.206 208 K C 0.426 177.022 176.600 -0.006 0.000 1.049 208 K CA 1.460 57.662 56.287 -0.141 0.000 0.933 208 K CB -0.172 32.308 32.500 -0.035 0.000 0.717 208 K HN 0.231 nan 8.250 nan 0.000 0.442 209 D N 0.711 121.109 120.400 -0.003 0.000 2.491 209 D HA 0.072 4.713 4.640 0.002 0.000 0.228 209 D C 1.050 177.317 176.300 -0.054 0.000 1.183 209 D CA -0.073 53.925 54.000 -0.005 0.000 0.827 209 D CB 0.397 41.200 40.800 0.006 0.000 0.989 209 D HN 0.145 nan 8.370 nan 0.000 0.494 210 I N 1.247 121.798 120.570 -0.032 0.000 2.493 210 I HA -0.200 3.971 4.170 0.002 0.000 0.254 210 I C 2.224 178.199 176.117 -0.237 0.000 1.160 210 I CA 1.326 62.560 61.300 -0.110 0.000 1.445 210 I CB -0.212 37.826 38.000 0.063 0.000 1.086 210 I HN -0.018 nan 8.210 nan 0.000 0.433 211 T N -3.627 110.875 114.554 -0.087 0.000 3.113 211 T HA -0.030 4.321 4.350 0.002 0.000 0.263 211 T C 1.428 176.070 174.700 -0.097 0.000 1.143 211 T CA 1.285 63.353 62.100 -0.052 0.000 1.090 211 T CB -0.745 68.135 68.868 0.021 0.000 0.922 211 T HN 0.489 nan 8.240 nan 0.000 0.521 212 T N -1.928 112.529 114.554 -0.161 0.000 3.125 212 T HA 0.282 4.633 4.350 0.002 0.000 0.252 212 T C 0.757 175.342 174.700 -0.192 0.000 0.981 212 T CA 0.393 62.419 62.100 -0.123 0.000 1.069 212 T CB 0.391 69.223 68.868 -0.059 0.000 1.091 212 T HN 0.406 nan 8.240 nan 0.000 0.460 213 T N 0.176 114.558 114.554 -0.286 0.000 2.906 213 T HA 0.693 5.044 4.350 0.002 0.000 0.295 213 T C -2.133 172.326 174.700 -0.402 0.000 1.075 213 T CA -0.934 61.027 62.100 -0.231 0.000 1.005 213 T CB 1.415 70.239 68.868 -0.074 0.000 1.136 213 T HN 0.214 nan 8.240 nan 0.000 0.498 214 F N 2.316 122.301 119.950 0.058 0.000 2.547 214 F HA 0.524 5.052 4.527 0.002 0.000 0.316 214 F C -1.916 173.839 175.800 -0.075 0.000 1.121 214 F CA -1.800 56.230 58.000 0.049 0.000 0.911 214 F CB 1.991 41.042 39.000 0.085 0.000 1.179 214 F HN 0.473 nan 8.300 nan 0.000 0.443 215 P HA 0.172 nan 4.420 nan 0.000 0.271 215 P C -0.958 176.065 177.300 -0.462 0.000 1.233 215 P CA -0.405 62.490 63.100 -0.341 0.000 0.789 215 P CB 0.543 31.857 31.700 -0.644 0.000 0.951 216 S N 0.459 115.916 115.700 -0.405 0.000 2.513 216 S HA 0.445 4.916 4.470 0.002 0.000 0.276 216 S C -0.569 173.726 174.600 -0.508 0.000 1.254 216 S CA -0.169 57.845 58.200 -0.310 0.000 1.053 216 S CB -0.297 62.831 63.200 -0.121 0.000 0.958 216 S HN 0.216 nan 8.310 nan 0.000 0.491 217 F N 1.825 121.763 119.950 -0.021 0.000 2.434 217 F HA 0.494 5.022 4.527 0.002 0.000 0.355 217 F C -0.347 175.426 175.800 -0.045 0.000 1.115 217 F CA -0.832 57.141 58.000 -0.045 0.000 1.010 217 F CB 1.275 40.198 39.000 -0.128 0.000 1.234 217 F HN 0.183 nan 8.300 nan 0.000 0.439 218 V N 3.956 123.935 119.914 0.109 0.000 2.531 218 V HA 0.315 4.436 4.120 0.002 0.000 0.301 218 V C -0.517 175.481 176.094 -0.160 0.000 1.034 218 V CA -1.029 61.249 62.300 -0.036 0.000 0.865 218 V CB 1.945 33.703 31.823 -0.108 0.000 0.995 218 V HN 0.510 nan 8.190 nan 0.000 0.424 219 F N 4.397 124.173 119.950 -0.290 0.000 2.429 219 F HA 0.579 5.106 4.527 0.001 0.000 0.348 219 F C 0.254 175.767 175.800 -0.478 0.000 1.109 219 F CA 0.249 58.096 58.000 -0.256 0.000 1.232 219 F CB 0.452 39.368 39.000 -0.140 0.000 1.157 219 F HN 0.630 nan 8.300 nan 0.000 0.564 220 H N 0.000 118.603 119.070 -0.778 0.000 2.539 220 H HA 0.000 4.557 4.556 0.001 0.000 0.296 220 H CA 0.000 55.680 56.048 -0.614 0.000 1.023 220 H CB 0.000 29.595 29.762 -0.279 0.000 1.292 220 H HN 0.000 nan 8.280 nan 0.000 0.496